N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-fluoro-4-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-fluorophenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitro-4-pyridin-2-ylsulfanylbenzamide

C102H118F2N16O15S5 — CID 159008081

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-fluoro-4-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-fluorophenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitro-4-pyridin-2-ylsulfanylbenzamide
SMILESCCN1CCCC1CNC(=O)c1ccc(Sc2ccc(C)c(F)c2)c([N+](=O)[O-])c1.CCN1CCCC1CNC(=O)c1ccc(Sc2ccc(C)cc2)c([N+](=O)[O-])c1.CCN1CCCC1CNC(=O)c1ccc(Sc2cccc(C)c2)c([N+](=O)[O-])c1.CCN1CCCC1CNC(=O)c1ccc(Sc2ccccc2F)c([N+](=O)[O-])c1.CCN1CCCC1CNC(=O)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24FN3O3S.2C21H25N3O3S.C20H22FN3O3S.C19H22N4O3S/c1-3-24-10-4-5-16(24)13-23-21(26)15-7-9-20(19(11-15)25(27)28)29-17-8-6-14(2)18(22)12-17;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;1-3-23-12-4-5-17(23)14-22-21(25)16-8-11-20(19(13-16)24(26)27)28-18-9-6-15(2)7-10-18;1-2-23-11-5-6-15(23)13-22-20(25)14-9-10-19(17(12-14)24(26)27)28-18-8-4-3-7-16(18)21;1-2-22-11-5-6-15(22)13-21-19(24)14-8-9-17(16(12-14)23(25)26)27-18-7-3-4-10-20-18/h6-9,11-12,16H,3-5,10,13H2,1-2H3,(H,23,26);4,6,8-10,12-13,17H,3,5,7,11,14H2,1-2H3,(H,22,25);6-11,13,17H,3-5,12,14H2,1-2H3,(H,22,25);3-4,7-10,12,15H,2,5-6,11,13H2,1H3,(H,22,25);3-4,7-10,12,15H,2,5-6,11,13H2,1H3,(H,21,24)
InChIKeyJSECAFXGOPDNOW-UHFFFAOYSA-N
MW2006.49 g/mol
LogP20.40
Rot. Bonds35

About N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-fluoro-4-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-fluorophenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitro-4-pyridin-2-ylsulfanylbenzamide

N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-fluoro-4-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-fluorophenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitro-4-pyridin-2-ylsulfanylbenzamide (PubChem CID 159008081) has the molecular formula C102H118F2N16O15S5 and a molecular weight of 2006.49 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-fluoro-4-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-fluorophenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitro-4-pyridin-2-ylsulfanylbenzamide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-fluoro-4-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-fluorophenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitro-4-pyridin-2-ylsulfanylbenzamide
PubChem CID159008081
Molecular FormulaC102H118F2N16O15S5
Molecular Weight2006.49 g/mol
Exact Mass2004.75
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-fluoro-4-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-fluorophenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitro-4-pyridin-2-ylsulfanylbenzamide
SMILESCCN1CCCC1CNC(=O)c1ccc(Sc2ccc(C)c(F)c2)c([N+](=O)[O-])c1.CCN1CCCC1CNC(=O)c1ccc(Sc2ccc(C)cc2)c([N+](=O)[O-])c1.CCN1CCCC1CNC(=O)c1ccc(Sc2cccc(C)c2)c([N+](=O)[O-])c1.CCN1CCCC1CNC(=O)c1ccc(Sc2ccccc2F)c([N+](=O)[O-])c1.CCN1CCCC1CNC(=O)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24FN3O3S.2C21H25N3O3S.C20H22FN3O3S.C19H22N4O3S/c1-3-24-10-4-5-16(24)13-23-21(26)15-7-9-20(19(11-15)25(27)28)29-17-8-6-14(2)18(22)12-17;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;1-3-23-12-4-5-17(23)14-22-21(25)16-8-11-20(19(13-16)24(26)27)28-18-9-6-15(2)7-10-18;1-2-23-11-5-6-15(23)13-22-20(25)14-9-10-19(17(12-14)24(26)27)28-18-8-4-3-7-16(18)21;1-2-22-11-5-6-15(22)13-21-19(24)14-8-9-17(16(12-14)23(25)26)27-18-7-3-4-10-20-18/h6-9,11-12,16H,3-5,10,13H2,1-2H3,(H,23,26);4,6,8-10,12-13,17H,3,5,7,11,14H2,1-2H3,(H,22,25);6-11,13,17H,3-5,12,14H2,1-2H3,(H,22,25);3-4,7-10,12,15H,2,5-6,11,13H2,1H3,(H,22,25);3-4,7-10,12,15H,2,5-6,11,13H2,1H3,(H,21,24)
InChIKeyJSECAFXGOPDNOW-UHFFFAOYSA-N
XLogP20.40
TPSA390.29 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds35
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002006.49
LogP ≤ 520.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-fluoro-4-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-fluorophenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitro-4-pyridin-2-ylsulfanylbenzamide?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-fluoro-4-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-fluorophenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitro-4-pyridin-2-ylsulfanylbenzamide (CID 159008081) is N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-fluoro-4-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-fluorophenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitro-4-pyridin-2-ylsulfanylbenzamide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-fluoro-4-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-fluorophenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitro-4-pyridin-2-ylsulfanylbenzamide?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-fluoro-4-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-fluorophenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitro-4-pyridin-2-ylsulfanylbenzamide is CCN1CCCC1CNC(=O)c1ccc(Sc2ccc(C)c(F)c2)c([N+](=O)[O-])c1.CCN1CCCC1CNC(=O)c1ccc(Sc2ccc(C)cc2)c([N+](=O)[O-])c1.CCN1CCCC1CNC(=O)c1ccc(Sc2cccc(C)c2)c([N+](=O)[O-])c1.CCN1CCCC1CNC(=O)c1ccc(Sc2ccccc2F)c([N+](=O)[O-])c1.CCN1CCCC1CNC(=O)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-fluoro-4-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-fluorophenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitro-4-pyridin-2-ylsulfanylbenzamide?
The InChIKey is JSECAFXGOPDNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S.2C21H25N3O3S.C20H22FN3O3S.C19H22N4O3S/c1-3-24-10-4-5-16(24)13-23-21(26)15-7-9-20(19(11-15)25(27)28)29-17-8-6-14(2)18(22)12-17;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;1-3-23-12-4-5-17(23)14-22-21(25)16-8-11-20(19(13-16)24(26)27)28-18-9-6-15(2)7-10-18;1-2-23-11-5-6-15(23)13-22-20(25)14-9-10-19(17(12-14)24(26)27)28-18-8-4-3-7-16(18)21;1-2-22-11-5-6-15(22)13-21-19(24)14-8-9-17(16(12-14)23(25)26)27-18-7-3-4-10-20-18/h6-9,11-12,16H,3-5,10,13H2,1-2H3,(H,23,26);4,6,8-10,12-13,17H,3,5,7,11,14H2,1-2H3,(H,22,25);6-11,13,17H,3-5,12,14H2,1-2H3,(H,22,25);3-4,7-10,12,15H,2,5-6,11,13H2,1H3,(H,22,25);3-4,7-10,12,15H,2,5-6,11,13H2,1H3,(H,21,24).
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-fluoro-4-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-fluorophenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitro-4-pyridin-2-ylsulfanylbenzamide?
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-fluoro-4-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-fluorophenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitro-4-pyridin-2-ylsulfanylbenzamide has a molecular weight of 2006.49 g/mol, XLogP of 20.40, 35 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-fluoro-4-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(2-fluorophenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitro-4-pyridin-2-ylsulfanylbenzamide is sourced from PubChem (CID 159008081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).