4-chloro-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide

C21H17ClN2O3S — CID 2289505

IUPAC4-chloro-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide
SMILESCc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H17ClN2O3S/c1-14-11-15(13-28-17-5-3-2-4-6-17)7-10-19(14)23-21(25)16-8-9-18(22)20(12-16)24(26)27/h2-12H,13H2,1H3,(H,23,25)
InChIKeyZHFFAGMHGHXGMD-UHFFFAOYSA-N
MW412.90 g/mol
LogP6.10
Rot. Bonds6

About 4-chloro-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide

4-chloro-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide (PubChem CID 2289505) has the molecular formula C21H17ClN2O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is 4-chloro-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide
PubChem CID2289505
Molecular FormulaC21H17ClN2O3S
Molecular Weight412.90 g/mol
Exact Mass412.06
IUPAC Name4-chloro-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide
SMILESCc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H17ClN2O3S/c1-14-11-15(13-28-17-5-3-2-4-6-17)7-10-19(14)23-21(25)16-8-9-18(22)20(12-16)24(26)27/h2-12H,13H2,1H3,(H,23,25)
InChIKeyZHFFAGMHGHXGMD-UHFFFAOYSA-N
XLogP6.10
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.90
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[(2-chloro-4-nitrophenyl)thio]-N-(2-ethylphenyl)benzamide
CID 2195501
4-chloro-N-(4-methylphenyl)-3-[(4-nitrobenzoyl)amino]benzamide
CID 2230469
4-chloro-3-nitro-N-(2-phenylphenyl)benzamide
CID 2547821
4-methyl-N-{2-methyl-4-[(phenylsulfanyl)methyl]phenyl}-3-nitrobenzamide
CID 2911568
4-chloro-N-(4-hexylphenyl)-3-nitrobenzamide
CID 46224820
N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide
CID 1320559
4-chloro-N-(4-{[(2,6-dimethylphenyl)amino]sulfonyl}phenyl)-3-nitrobenzamide
CID 1333327
N-(2-chloro-5-{[(4-methylphenyl)amino]carbonyl}phenyl)-2-thiophenecarboxamide
CID 1337323
N-{2-[(3-Chloro-4-methyl-phenylcarbamoyl)-methylsulfanyl]-phenyl}-3-methyl-benzamide
CID 1434898
2-[(2-chloro-4-nitrophenyl)thio]-N-(2,5-dimethylphenyl)benzamide
CID 2195249
4-chloro-N-(3,5-ditert-butylphenyl)-3-nitrobenzamide
CID 2323737
4-chloro-N-{4-[(difluoromethyl)sulfanyl]phenyl}-3-nitrobenzamide
CID 1548690

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide (CID 2289505) is 4-chloro-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide is Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide?
The InChIKey is ZHFFAGMHGHXGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3S/c1-14-11-15(13-28-17-5-3-2-4-6-17)7-10-19(14)23-21(25)16-8-9-18(22)20(12-16)24(26)27/h2-12H,13H2,1H3,(H,23,25).
What are the key properties of 4-chloro-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide?
4-chloro-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide has a molecular weight of 412.90 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 2289505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).