2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-methylsulfanylphenyl)acetamide

C21H19N3O5S2 — CID 2928712

IUPAC2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C21H19N3O5S2/c1-30-19-7-5-6-16(14-19)22-21(25)15-23(17-10-12-18(13-11-17)24(26)27)31(28,29)20-8-3-2-4-9-20/h2-14H,15H2,1H3,(H,22,25)
InChIKeyNEEVMILPKDRUJK-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.15
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-methylsulfanylphenyl)acetamide

2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 2928712) has the molecular formula C21H19N3O5S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID2928712
Molecular FormulaC21H19N3O5S2
Molecular Weight457.53 g/mol
Exact Mass457.08
IUPAC Name2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C21H19N3O5S2/c1-30-19-7-5-6-16(14-19)22-21(25)15-23(17-10-12-18(13-11-17)24(26)27)31(28,29)20-8-3-2-4-9-20/h2-14H,15H2,1H3,(H,22,25)
InChIKeyNEEVMILPKDRUJK-UHFFFAOYSA-N
XLogP4.15
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-bromophenyl)acetamide
CID 2889303
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3,4-dimethylphenyl)acetamide
CID 2889961
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3109583
N-(3-methylsulfanylphenyl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 1320235
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-(3-methylsulfanylphenyl)acetamide
CID 126034145
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-nitrophenyl)acetamide
CID 126035131
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-(3-methylsulfanylphenyl)acetamide
CID 2174929
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-chloro-4-fluorophenyl)acetamide
CID 2930433
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2,4,6-trimethylphenyl)acetamide
CID 2943131
2-[N-(benzenesulfonyl)-2-ethylanilino]-N-(3-methylsulfanylphenyl)acetamide
CID 126035444
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(4-phenoxyphenyl)acetamide
CID 30173217
N-(2-hydrazinyl-2-oxoethyl)-N-(4-nitrophenyl)benzenesulfonamide
CID 91671587

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-methylsulfanylphenyl)acetamide (CID 2928712) is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is NEEVMILPKDRUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S2/c1-30-19-7-5-6-16(14-19)22-21(25)15-23(17-10-12-18(13-11-17)24(26)27)31(28,29)20-8-3-2-4-9-20/h2-14H,15H2,1H3,(H,22,25).
What are the key properties of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-methylsulfanylphenyl)acetamide?
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 457.53 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 2928712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).