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

C22H20N2O3S — CID 2911568

IUPAC4-methyl-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide
SMILESCc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H20N2O3S/c1-15-8-10-18(13-21(15)24(26)27)22(25)23-20-11-9-17(12-16(20)2)14-28-19-6-4-3-5-7-19/h3-13H,14H2,1-2H3,(H,23,25)
InChIKeyPRPMRIQALGHNGG-UHFFFAOYSA-N
MW392.48 g/mol
LogP5.76
Rot. Bonds6

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

4-methyl-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide (PubChem CID 2911568) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-methyl-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide
PubChem CID2911568
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name4-methyl-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide
SMILESCc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H20N2O3S/c1-15-8-10-18(13-21(15)24(26)27)22(25)23-20-11-9-17(12-16(20)2)14-28-19-6-4-3-5-7-19/h3-13H,14H2,1-2H3,(H,23,25)
InChIKeyPRPMRIQALGHNGG-UHFFFAOYSA-N
XLogP5.76
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.48
LogP ≤ 55.76
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

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CID 2228893
N-(2-Methylsulfanylphenyl)-4-nitro-benzamide
CID 877269
N-2-biphenylyl-4-methyl-3-nitrobenzamide
CID 779947
N-tert-butyl-3-[(2-phenylsulfanylacetyl)amino]benzamide
CID 977219
N-(2-methyl-3-nitrophenyl)-4-{[(4-methylphenyl)thio]methyl}benzamide
CID 1251350
N-[2-(benzylthio)ethyl]-4-methyl-3-nitrobenzamide
CID 2283168
4-chloro-N-{2-methyl-4-[(phenylthio)methyl]phenyl}-3-nitrobenzamide
CID 2289505
4-[2-(2,3-Dimethylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 2533210
4-[2-(3,4-Dimethylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 2573087
4-[2-(4-Methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 2573090
N-(2-methyl-3-nitrophenyl)-2-phenyl-2-(phenylsulfanyl)acetamide
CID 2904360
N-hydroxy-4-methylsulfanyl-3-[(4-phenylbenzoyl)amino]benzamide
CID 164612896

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide (CID 2911568) is 4-methyl-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide is Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide?
The InChIKey is PRPMRIQALGHNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-15-8-10-18(13-21(15)24(26)27)22(25)23-20-11-9-17(12-16(20)2)14-28-19-6-4-3-5-7-19/h3-13H,14H2,1-2H3,(H,23,25).
What are the key properties of 4-methyl-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide?
4-methyl-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide has a molecular weight of 392.48 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 2911568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).