2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]-N-(4-methylphenyl)acetamide

C18H19N3O4S — CID 9494019

IUPAC2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)CSc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H19N3O4S/c1-13-3-5-14(6-4-13)19-17(22)11-20(2)18(23)12-26-16-9-7-15(8-10-16)21(24)25/h3-10H,11-12H2,1-2H3,(H,19,22)
InChIKeyXKYZVKUWQPAMLZ-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.09
Rot. Bonds7

About 2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]-N-(4-methylphenyl)acetamide

2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]-N-(4-methylphenyl)acetamide (PubChem CID 9494019) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]-N-(4-methylphenyl)acetamide
PubChem CID9494019
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)CSc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H19N3O4S/c1-13-3-5-14(6-4-13)19-17(22)11-20(2)18(23)12-26-16-9-7-15(8-10-16)21(24)25/h3-10H,11-12H2,1-2H3,(H,19,22)
InChIKeyXKYZVKUWQPAMLZ-UHFFFAOYSA-N
XLogP3.09
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-chlorophenyl)-2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetamide
CID 9417356
methyl 2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetate
CID 43407500
2-[[2-(3-chloro-4-fluorophenyl)sulfanylacetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 8680520
N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide
CID 55363585
N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 55788390
2-(4-hydroxyphenyl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 61032368
2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 18273296
N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 3879245
3,3-dimethyl-N-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]butanamide
CID 19631057
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 8578797
2-(2-methoxy-5-nitroanilino)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
CID 26505669
N-(2-cyanoethyl)-N-methyl-2-(4-nitrophenyl)sulfanylacetamide
CID 43385212

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]-N-(4-methylphenyl)acetamide (CID 9494019) is 2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN(C)C(=O)CSc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]-N-(4-methylphenyl)acetamide?
The InChIKey is XKYZVKUWQPAMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-13-3-5-14(6-4-13)19-17(22)11-20(2)18(23)12-26-16-9-7-15(8-10-16)21(24)25/h3-10H,11-12H2,1-2H3,(H,19,22).
What are the key properties of 2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]-N-(4-methylphenyl)acetamide?
2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]-N-(4-methylphenyl)acetamide has a molecular weight of 373.43 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 9494019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).