4-methyl-3-nitro-N-[4-(phenylsulfanylmethyl)phenyl]benzamide

C21H18N2O3S — CID 1333319

IUPAC4-methyl-3-nitro-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CSc3ccccc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H18N2O3S/c1-15-7-10-17(13-20(15)23(25)26)21(24)22-18-11-8-16(9-12-18)14-27-19-5-3-2-4-6-19/h2-13H,14H2,1H3,(H,22,24)
InChIKeyDXAULNUIWVJDPK-UHFFFAOYSA-N
MW378.45 g/mol
LogP5.45
Rot. Bonds6

About 4-methyl-3-nitro-N-[4-(phenylsulfanylmethyl)phenyl]benzamide

4-methyl-3-nitro-N-[4-(phenylsulfanylmethyl)phenyl]benzamide (PubChem CID 1333319) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[4-(phenylsulfanylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
PubChem CID1333319
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name4-methyl-3-nitro-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CSc3ccccc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H18N2O3S/c1-15-7-10-17(13-20(15)23(25)26)21(24)22-18-11-8-16(9-12-18)14-27-19-5-3-2-4-6-19/h2-13H,14H2,1H3,(H,22,24)
InChIKeyDXAULNUIWVJDPK-UHFFFAOYSA-N
XLogP5.45
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 55.45
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

4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3443089
N-(3-chloro-4-methylphenyl)-4-(phenylsulfanylmethyl)benzamide
CID 2284612
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid
CID 3019589
N-(4-methyl-3-nitrophenyl)-2-phenylsulfanylacetamide
CID 2206801
N-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide
CID 3765376
2-[4-[(4-methyl-3-nitrobenzoyl)amino]phenoxy]acetic acid
CID 17172350
N-(4-ethylphenyl)-3-methyl-4-nitrobenzamide
CID 4065155
4-benzylsulfanyl-2,6-dinitro-N-phenylbenzamide
CID 10835328
N-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 22776431
3-benzamido-4-methyl-N-(4-methyl-3-nitrophenyl)benzamide
CID 55633368
N-(3-ethylphenyl)-4-methyl-3-nitrobenzamide
CID 844839

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[4-(phenylsulfanylmethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-nitro-N-[4-(phenylsulfanylmethyl)phenyl]benzamide (CID 1333319) is 4-methyl-3-nitro-N-[4-(phenylsulfanylmethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[4-(phenylsulfanylmethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-nitro-N-[4-(phenylsulfanylmethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CSc3ccccc3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[4-(phenylsulfanylmethyl)phenyl]benzamide?
The InChIKey is DXAULNUIWVJDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-15-7-10-17(13-20(15)23(25)26)21(24)22-18-11-8-16(9-12-18)14-27-19-5-3-2-4-6-19/h2-13H,14H2,1H3,(H,22,24).
What are the key properties of 4-methyl-3-nitro-N-[4-(phenylsulfanylmethyl)phenyl]benzamide?
4-methyl-3-nitro-N-[4-(phenylsulfanylmethyl)phenyl]benzamide has a molecular weight of 378.45 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[4-(phenylsulfanylmethyl)phenyl]benzamide is sourced from PubChem (CID 1333319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).