4-(2-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide;4-(3-chloro-5-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-hydroxyphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-methoxyphenyl)sulfanyl-3-nitrobenzamide;bis(N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylphenyl)sulfanyl-3-nitrobenzamide);N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitro-4-quinolin-2-ylsulfanylbenzamide

C148H170Cl2N22O23S7 — CID 161000953

IUPAC4-(2-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide;4-(3-chloro-5-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-hydroxyphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-methoxyphenyl)sulfanyl-3-nitrobenzamide;bis(N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylphenyl)sulfanyl-3-nitrobenzamide);N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitro-4-quinolin-2-ylsulfanylbenzamide
SMILESCCN1CCCC1CNC(=O)c1ccc(Sc2cc(C)cc(Cl)c2)c([N+](=O)[O-])c1.CCN1CCCC1CNC(=O)c1ccc(Sc2ccc(C)cc2Cl)c([N+](=O)[O-])c1.CCN1CCCC1CNC(=O)c1ccc(Sc2ccc3ccccc3n2)c([N+](=O)[O-])c1.CCN1CCCC1CNC(=O)c1ccc(Sc2cccc(C)c2)c([N+](=O)[O-])c1.CCN1CCCC1CNC(=O)c1ccc(Sc2cccc(C)c2)c([N+](=O)[O-])c1.CCN1CCCC1CNC(=O)c1ccc(Sc2ccccc2O)c([N+](=O)[O-])c1.CCN1CCCC1CNC(=O)c1ccc(Sc2ccccc2OC)c([N+](=O)[O-])c1
InChIInChI=1S/C23H24N4O3S.2C21H24ClN3O3S.C21H25N3O4S.2C21H25N3O3S.C20H23N3O4S/c1-2-26-13-5-7-18(26)15-24-23(28)17-9-11-21(20(14-17)27(29)30)31-22-12-10-16-6-3-4-8-19(16)25-22;1-3-24-10-4-5-16(24)13-23-21(26)15-7-9-20(18(12-15)25(27)28)29-19-8-6-14(2)11-17(19)22;1-3-24-8-4-5-17(24)13-23-21(26)15-6-7-20(19(11-15)25(27)28)29-18-10-14(2)9-16(22)12-18;1-3-23-12-6-7-16(23)14-22-21(25)15-10-11-19(17(13-15)24(26)27)29-20-9-5-4-8-18(20)28-2;2*1-3-23-11-5-7-17(23)14-22-21(25)16-9-10-20(19(13-16)24(26)27)28-18-8-4-6-15(2)12-18;1-2-22-11-5-6-15(22)13-21-20(25)14-9-10-18(16(12-14)23(26)27)28-19-8-4-3-7-17(19)24/h3-4,6,8-12,14,18H,2,5,7,13,15H2,1H3,(H,24,28);6-9,11-12,16H,3-5,10,13H2,1-2H3,(H,23,26);6-7,9-12,17H,3-5,8,13H2,1-2H3,(H,23,26);4-5,8-11,13,16H,3,6-7,12,14H2,1-2H3,(H,22,25);2*4,6,8-10,12-13,17H,3,5,7,11,14H2,1-2H3,(H,22,25);3-4,7-10,12,15,24H,2,5-6,11,13H2,1H3,(H,21,25)
InChIKeyTVWFUDVIGROPQR-UHFFFAOYSA-N
MW2920.49 g/mol
LogP30.52
Rot. Bonds50

About 4-(2-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide;4-(3-chloro-5-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-hydroxyphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-methoxyphenyl)sulfanyl-3-nitrobenzamide;bis(N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylphenyl)sulfanyl-3-nitrobenzamide);N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitro-4-quinolin-2-ylsulfanylbenzamide

4-(2-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide;4-(3-chloro-5-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-hydroxyphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-methoxyphenyl)sulfanyl-3-nitrobenzamide;bis(N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylphenyl)sulfanyl-3-nitrobenzamide);N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitro-4-quinolin-2-ylsulfanylbenzamide (PubChem CID 161000953) has the molecular formula C148H170Cl2N22O23S7 and a molecular weight of 2920.49 g/mol. Its IUPAC name is 4-(2-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide;4-(3-chloro-5-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-hydroxyphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-methoxyphenyl)sulfanyl-3-nitrobenzamide;bis(N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylphenyl)sulfanyl-3-nitrobenzamide);N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitro-4-quinolin-2-ylsulfanylbenzamide.

Molecular Properties

Compound Name4-(2-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide;4-(3-chloro-5-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-hydroxyphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-methoxyphenyl)sulfanyl-3-nitrobenzamide;bis(N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylphenyl)sulfanyl-3-nitrobenzamide);N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitro-4-quinolin-2-ylsulfanylbenzamide
PubChem CID161000953
Molecular FormulaC148H170Cl2N22O23S7
Molecular Weight2920.49 g/mol
Exact Mass2917.02
IUPAC Name4-(2-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide;4-(3-chloro-5-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-hydroxyphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-methoxyphenyl)sulfanyl-3-nitrobenzamide;bis(N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylphenyl)sulfanyl-3-nitrobenzamide);N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitro-4-quinolin-2-ylsulfanylbenzamide
SMILESCCN1CCCC1CNC(=O)c1ccc(Sc2cc(C)cc(Cl)c2)c([N+](=O)[O-])c1.CCN1CCCC1CNC(=O)c1ccc(Sc2ccc(C)cc2Cl)c([N+](=O)[O-])c1.CCN1CCCC1CNC(=O)c1ccc(Sc2ccc3ccccc3n2)c([N+](=O)[O-])c1.CCN1CCCC1CNC(=O)c1ccc(Sc2cccc(C)c2)c([N+](=O)[O-])c1.CCN1CCCC1CNC(=O)c1ccc(Sc2cccc(C)c2)c([N+](=O)[O-])c1.CCN1CCCC1CNC(=O)c1ccc(Sc2ccccc2O)c([N+](=O)[O-])c1.CCN1CCCC1CNC(=O)c1ccc(Sc2ccccc2OC)c([N+](=O)[O-])c1
InChIInChI=1S/C23H24N4O3S.2C21H24ClN3O3S.C21H25N3O4S.2C21H25N3O3S.C20H23N3O4S/c1-2-26-13-5-7-18(26)15-24-23(28)17-9-11-21(20(14-17)27(29)30)31-22-12-10-16-6-3-4-8-19(16)25-22;1-3-24-10-4-5-16(24)13-23-21(26)15-7-9-20(18(12-15)25(27)28)29-19-8-6-14(2)11-17(19)22;1-3-24-8-4-5-17(24)13-23-21(26)15-6-7-20(19(11-15)25(27)28)29-18-10-14(2)9-16(22)12-18;1-3-23-12-6-7-16(23)14-22-21(25)15-10-11-19(17(13-15)24(26)27)29-20-9-5-4-8-18(20)28-2;2*1-3-23-11-5-7-17(23)14-22-21(25)16-9-10-20(19(13-16)24(26)27)28-18-8-4-6-15(2)12-18;1-2-22-11-5-6-15(22)13-21-20(25)14-9-10-18(16(12-14)23(26)27)28-19-8-4-3-7-17(19)24/h3-4,6,8-12,14,18H,2,5,7,13,15H2,1H3,(H,24,28);6-9,11-12,16H,3-5,10,13H2,1-2H3,(H,23,26);6-7,9-12,17H,3-5,8,13H2,1-2H3,(H,23,26);4-5,8-11,13,16H,3,6-7,12,14H2,1-2H3,(H,22,25);2*4,6,8-10,12-13,17H,3,5,7,11,14H2,1-2H3,(H,22,25);3-4,7-10,12,15,24H,2,5-6,11,13H2,1H3,(H,21,25)
InChIKeyTVWFUDVIGROPQR-UHFFFAOYSA-N
XLogP30.52
TPSA570.71 Ų
H-Bond Donors8
H-Bond Acceptors38
Rotatable Bonds50
Heavy Atoms202
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002920.49
LogP ≤ 530.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(2-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide;4-(3-chloro-5-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-hydroxyphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-methoxyphenyl)sulfanyl-3-nitrobenzamide;bis(N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylphenyl)sulfanyl-3-nitrobenzamide);N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitro-4-quinolin-2-ylsulfanylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide;4-(3-chloro-5-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-hydroxyphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-methoxyphenyl)sulfanyl-3-nitrobenzamide;bis(N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylphenyl)sulfanyl-3-nitrobenzamide);N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitro-4-quinolin-2-ylsulfanylbenzamide?
The IUPAC name of 4-(2-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide;4-(3-chloro-5-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-hydroxyphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-methoxyphenyl)sulfanyl-3-nitrobenzamide;bis(N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylphenyl)sulfanyl-3-nitrobenzamide);N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitro-4-quinolin-2-ylsulfanylbenzamide (CID 161000953) is 4-(2-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide;4-(3-chloro-5-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-hydroxyphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-methoxyphenyl)sulfanyl-3-nitrobenzamide;bis(N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylphenyl)sulfanyl-3-nitrobenzamide);N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitro-4-quinolin-2-ylsulfanylbenzamide.
What is the SMILES notation for 4-(2-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide;4-(3-chloro-5-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-hydroxyphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-methoxyphenyl)sulfanyl-3-nitrobenzamide;bis(N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylphenyl)sulfanyl-3-nitrobenzamide);N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitro-4-quinolin-2-ylsulfanylbenzamide?
The canonical SMILES for 4-(2-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide;4-(3-chloro-5-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-hydroxyphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-methoxyphenyl)sulfanyl-3-nitrobenzamide;bis(N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylphenyl)sulfanyl-3-nitrobenzamide);N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitro-4-quinolin-2-ylsulfanylbenzamide is CCN1CCCC1CNC(=O)c1ccc(Sc2cc(C)cc(Cl)c2)c([N+](=O)[O-])c1.CCN1CCCC1CNC(=O)c1ccc(Sc2ccc(C)cc2Cl)c([N+](=O)[O-])c1.CCN1CCCC1CNC(=O)c1ccc(Sc2ccc3ccccc3n2)c([N+](=O)[O-])c1.CCN1CCCC1CNC(=O)c1ccc(Sc2cccc(C)c2)c([N+](=O)[O-])c1.CCN1CCCC1CNC(=O)c1ccc(Sc2cccc(C)c2)c([N+](=O)[O-])c1.CCN1CCCC1CNC(=O)c1ccc(Sc2ccccc2O)c([N+](=O)[O-])c1.CCN1CCCC1CNC(=O)c1ccc(Sc2ccccc2OC)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide;4-(3-chloro-5-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-hydroxyphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-methoxyphenyl)sulfanyl-3-nitrobenzamide;bis(N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylphenyl)sulfanyl-3-nitrobenzamide);N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitro-4-quinolin-2-ylsulfanylbenzamide?
The InChIKey is TVWFUDVIGROPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S.2C21H24ClN3O3S.C21H25N3O4S.2C21H25N3O3S.C20H23N3O4S/c1-2-26-13-5-7-18(26)15-24-23(28)17-9-11-21(20(14-17)27(29)30)31-22-12-10-16-6-3-4-8-19(16)25-22;1-3-24-10-4-5-16(24)13-23-21(26)15-7-9-20(18(12-15)25(27)28)29-19-8-6-14(2)11-17(19)22;1-3-24-8-4-5-17(24)13-23-21(26)15-6-7-20(19(11-15)25(27)28)29-18-10-14(2)9-16(22)12-18;1-3-23-12-6-7-16(23)14-22-21(25)15-10-11-19(17(13-15)24(26)27)29-20-9-5-4-8-18(20)28-2;2*1-3-23-11-5-7-17(23)14-22-21(25)16-9-10-20(19(13-16)24(26)27)28-18-8-4-6-15(2)12-18;1-2-22-11-5-6-15(22)13-21-20(25)14-9-10-18(16(12-14)23(26)27)28-19-8-4-3-7-17(19)24/h3-4,6,8-12,14,18H,2,5,7,13,15H2,1H3,(H,24,28);6-9,11-12,16H,3-5,10,13H2,1-2H3,(H,23,26);6-7,9-12,17H,3-5,8,13H2,1-2H3,(H,23,26);4-5,8-11,13,16H,3,6-7,12,14H2,1-2H3,(H,22,25);2*4,6,8-10,12-13,17H,3,5,7,11,14H2,1-2H3,(H,22,25);3-4,7-10,12,15,24H,2,5-6,11,13H2,1H3,(H,21,25).
What are the key properties of 4-(2-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide;4-(3-chloro-5-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-hydroxyphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-methoxyphenyl)sulfanyl-3-nitrobenzamide;bis(N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylphenyl)sulfanyl-3-nitrobenzamide);N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitro-4-quinolin-2-ylsulfanylbenzamide?
4-(2-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide;4-(3-chloro-5-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-hydroxyphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-methoxyphenyl)sulfanyl-3-nitrobenzamide;bis(N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylphenyl)sulfanyl-3-nitrobenzamide);N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitro-4-quinolin-2-ylsulfanylbenzamide has a molecular weight of 2920.49 g/mol, XLogP of 30.52, 50 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide;4-(3-chloro-5-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-hydroxyphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-methoxyphenyl)sulfanyl-3-nitrobenzamide;bis(N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylphenyl)sulfanyl-3-nitrobenzamide);N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitro-4-quinolin-2-ylsulfanylbenzamide is sourced from PubChem (CID 161000953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).