N-[4-[1-(4-methylphenyl)sulfanyl-2-nitroethyl]phenyl]acetamide

C17H18N2O3S — CID 30146

IUPACN-[4-[1-(4-methylphenyl)sulfanyl-2-nitroethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(C[N+](=O)[O-])Sc2ccc(C)cc2)cc1
InChIInChI=1S/C17H18N2O3S/c1-12-3-9-16(10-4-12)23-17(11-19(21)22)14-5-7-15(8-6-14)18-13(2)20/h3-10,17H,11H2,1-2H3,(H,18,20)
InChIKeyFEYDRETXYFWGJR-UHFFFAOYSA-N
MW330.41 g/mol
LogP4.06
Rot. Bonds6

About N-[4-[1-(4-methylphenyl)sulfanyl-2-nitroethyl]phenyl]acetamide

N-[4-[1-(4-methylphenyl)sulfanyl-2-nitroethyl]phenyl]acetamide (PubChem CID 30146) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-[4-[1-(4-methylphenyl)sulfanyl-2-nitroethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[1-(4-methylphenyl)sulfanyl-2-nitroethyl]phenyl]acetamide
PubChem CID30146
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC NameN-[4-[1-(4-methylphenyl)sulfanyl-2-nitroethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(C[N+](=O)[O-])Sc2ccc(C)cc2)cc1
InChIInChI=1S/C17H18N2O3S/c1-12-3-9-16(10-4-12)23-17(11-19(21)22)14-5-7-15(8-6-14)18-13(2)20/h3-10,17H,11H2,1-2H3,(H,18,20)
InChIKeyFEYDRETXYFWGJR-UHFFFAOYSA-N
XLogP4.06
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 54.06
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

N-(3-methylphenyl)-2-[(4-methylphenyl)sulfanyl]acetamide
CID 788759
Propanamide, 2-amino-N-(4-nitrophenyl)-3-[(phenylmethyl)thio]-, (S)-
CID 2738123
2-[(3-methylphenyl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 4105950
N-[4-(acetylamino)phenyl]-2-[(4-methylphenyl)thio]acetamide
CID 893690
2-ethyl-N-{4-[(4-nitrophenyl)thio]phenyl}butanamide
CID 973308
N-[3-(acetylamino)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenylthio]acetamide
CID 1320228
N-[4-(acetylamino)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenylthio]acetamide
CID 1321687
2-(4-acetamidophenyl)sulfanyl-N-(2-cyanoethyl)-N-(4-methylphenyl)acetamide
CID 2086771
3-(3-nitrophenyl)-N-[2-(phenylthio)ethyl]acrylamide
CID 2281810
N-[2-(4-Methyl-benzylsulfanyl)-ethyl]-2-(4-nitro-benzylsulfanyl)-acetamide
CID 2281832
N-{2-[(4-methylphenyl)thio]ethyl}-3-(4-nitrophenyl)acrylamide
CID 2284730
N-{4-[2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]phenyl}acetamide
CID 2859282

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-methylphenyl)sulfanyl-2-nitroethyl]phenyl]acetamide?
The IUPAC name of N-[4-[1-(4-methylphenyl)sulfanyl-2-nitroethyl]phenyl]acetamide (CID 30146) is N-[4-[1-(4-methylphenyl)sulfanyl-2-nitroethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[1-(4-methylphenyl)sulfanyl-2-nitroethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[1-(4-methylphenyl)sulfanyl-2-nitroethyl]phenyl]acetamide is CC(=O)Nc1ccc(C(C[N+](=O)[O-])Sc2ccc(C)cc2)cc1.
What is the InChIKey of N-[4-[1-(4-methylphenyl)sulfanyl-2-nitroethyl]phenyl]acetamide?
The InChIKey is FEYDRETXYFWGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-12-3-9-16(10-4-12)23-17(11-19(21)22)14-5-7-15(8-6-14)18-13(2)20/h3-10,17H,11H2,1-2H3,(H,18,20).
What are the key properties of N-[4-[1-(4-methylphenyl)sulfanyl-2-nitroethyl]phenyl]acetamide?
N-[4-[1-(4-methylphenyl)sulfanyl-2-nitroethyl]phenyl]acetamide has a molecular weight of 330.41 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-methylphenyl)sulfanyl-2-nitroethyl]phenyl]acetamide is sourced from PubChem (CID 30146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).