N-(2-methyl-3-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide

C21H18N2O3S — CID 2904360

IUPACN-(2-methyl-3-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide
SMILESCc1c(NC(=O)C(Sc2ccccc2)c2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H18N2O3S/c1-15-18(13-8-14-19(15)23(25)26)22-21(24)20(16-9-4-2-5-10-16)27-17-11-6-3-7-12-17/h2-14,20H,1H3,(H,22,24)
InChIKeyQNVAEBCXLFQHHV-UHFFFAOYSA-N
MW378.45 g/mol
LogP5.38
Rot. Bonds6

About N-(2-methyl-3-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide

N-(2-methyl-3-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide (PubChem CID 2904360) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide
PubChem CID2904360
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC NameN-(2-methyl-3-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide
SMILESCc1c(NC(=O)C(Sc2ccccc2)c2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H18N2O3S/c1-15-18(13-8-14-19(15)23(25)26)22-21(24)20(16-9-4-2-5-10-16)27-17-11-6-3-7-12-17/h2-14,20H,1H3,(H,22,24)
InChIKeyQNVAEBCXLFQHHV-UHFFFAOYSA-N
XLogP5.38
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 ≤ 55.38
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-3-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide?
The IUPAC name of N-(2-methyl-3-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide (CID 2904360) is N-(2-methyl-3-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide is Cc1c(NC(=O)C(Sc2ccccc2)c2ccccc2)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methyl-3-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide?
The InChIKey is QNVAEBCXLFQHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-15-18(13-8-14-19(15)23(25)26)22-21(24)20(16-9-4-2-5-10-16)27-17-11-6-3-7-12-17/h2-14,20H,1H3,(H,22,24).
What are the key properties of N-(2-methyl-3-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide?
N-(2-methyl-3-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide has a molecular weight of 378.45 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide is sourced from PubChem (CID 2904360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).