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

C21H18N2O3S — CID 1320559

IUPACN-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide
SMILESCc1cc(CSc2ccccc2)ccc1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H18N2O3S/c1-15-12-16(14-27-19-8-3-2-4-9-19)10-11-20(15)22-21(24)17-6-5-7-18(13-17)23(25)26/h2-13H,14H2,1H3,(H,22,24)
InChIKeyCCTDFOABYYEBJZ-UHFFFAOYSA-N
MW378.45 g/mol
LogP5.45
Rot. Bonds6

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

N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide (PubChem CID 1320559) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide
PubChem CID1320559
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC NameN-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide
SMILESCc1cc(CSc2ccccc2)ccc1NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H18N2O3S/c1-15-12-16(14-27-19-8-3-2-4-9-19)10-11-20(15)22-21(24)17-6-5-7-18(13-17)23(25)26/h2-13H,14H2,1H3,(H,22,24)
InChIKeyCCTDFOABYYEBJZ-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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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide?
The IUPAC name of N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide (CID 1320559) is N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide is Cc1cc(CSc2ccccc2)ccc1NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide?
The InChIKey is CCTDFOABYYEBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-15-12-16(14-27-19-8-3-2-4-9-19)10-11-20(15)22-21(24)17-6-5-7-18(13-17)23(25)26/h2-13H,14H2,1H3,(H,22,24).
What are the key properties of N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide?
N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide 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 N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 1320559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).