4-(3-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide

C21H24ClN3O3S — CID 129065030

IUPAC4-(3-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide
SMILESCCN1CCCC1CNC(=O)c1ccc(Sc2ccc(C)c(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24ClN3O3S/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/h6-9,11-12,16H,3-5,10,13H2,1-2H3,(H,23,26)
InChIKeyRMJNRWRTWSNPIY-UHFFFAOYSA-N
MW433.96 g/mol
LogP4.92
Rot. Bonds7

About 4-(3-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide

4-(3-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide (PubChem CID 129065030) has the molecular formula C21H24ClN3O3S and a molecular weight of 433.96 g/mol. Its IUPAC name is 4-(3-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(3-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide
PubChem CID129065030
Molecular FormulaC21H24ClN3O3S
Molecular Weight433.96 g/mol
Exact Mass433.12
IUPAC Name4-(3-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide
SMILESCCN1CCCC1CNC(=O)c1ccc(Sc2ccc(C)c(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24ClN3O3S/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/h6-9,11-12,16H,3-5,10,13H2,1-2H3,(H,23,26)
InChIKeyRMJNRWRTWSNPIY-UHFFFAOYSA-N
XLogP4.92
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 129065012
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 129065031
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methyl-4-nitrobenzamide
CID 84926786
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
3-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methylphenyl)sulfanylbenzamide
CID 3444820
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
2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103732194
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methoxyphenyl)sulfinyl-3-nitrobenzamide
CID 129065076
3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide
CID 106027973
4-(4-chlorophenyl)sulfanyl-N-cyclopropyl-3-nitrobenzamide
CID 9165629
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-phenylsulfanylbenzamide
CID 40623896
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-hydrazinylbenzamide
CID 62248150

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-(3-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide (CID 129065030) is 4-(3-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(3-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-(3-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide is CCN1CCCC1CNC(=O)c1ccc(Sc2ccc(C)c(Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide?
The InChIKey is RMJNRWRTWSNPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3S/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/h6-9,11-12,16H,3-5,10,13H2,1-2H3,(H,23,26).
What are the key properties of 4-(3-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide?
4-(3-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide has a molecular weight of 433.96 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methylphenyl)sulfanyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 129065030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).