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

C20H15ClFN3O5S — CID 2930433

IUPAC2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-chloro-4-fluorophenyl)acetamide
SMILESO=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H15ClFN3O5S/c21-18-12-14(6-11-19(18)22)23-20(26)13-24(15-7-9-16(10-8-15)25(27)28)31(29,30)17-4-2-1-3-5-17/h1-12H,13H2,(H,23,26)
InChIKeySGKDKEJMSMLOQR-UHFFFAOYSA-N
MW463.87 g/mol
LogP4.22
Rot. Bonds7

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

2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-chloro-4-fluorophenyl)acetamide (PubChem CID 2930433) has the molecular formula C20H15ClFN3O5S and a molecular weight of 463.87 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-chloro-4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-chloro-4-fluorophenyl)acetamide
PubChem CID2930433
Molecular FormulaC20H15ClFN3O5S
Molecular Weight463.87 g/mol
Exact Mass463.04
IUPAC Name2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-chloro-4-fluorophenyl)acetamide
SMILESO=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H15ClFN3O5S/c21-18-12-14(6-11-19(18)22)23-20(26)13-24(15-7-9-16(10-8-15)25(27)28)31(29,30)17-4-2-1-3-5-17/h1-12H,13H2,(H,23,26)
InChIKeySGKDKEJMSMLOQR-UHFFFAOYSA-N
XLogP4.22
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.87
LogP ≤ 54.22
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-(3-chloro-4-fluorophenyl)-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide
CID 126034449
N-(3-chloro-4-fluorophenyl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 1310867
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3,4-dimethylphenyl)acetamide
CID 2889961
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-bromophenyl)acetamide
CID 2889303
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-methylsulfanylphenyl)acetamide
CID 2928712
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3109583
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(4-phenoxyphenyl)acetamide
CID 30173217
N-(3-chloro-4-fluorophenyl)-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide
CID 30267261
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(4-propan-2-ylphenyl)acetamide
CID 53281200
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(4-ethylphenyl)acetamide
CID 53281300
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-(3-nitrophenyl)acetamide
CID 2235517
2-(4-chloro-N-(4-chlorophenyl)sulfonylanilino)-N-phenylacetamide
CID 1472193

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-chloro-4-fluorophenyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-chloro-4-fluorophenyl)acetamide (CID 2930433) is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-chloro-4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-chloro-4-fluorophenyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-chloro-4-fluorophenyl)acetamide is O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-chloro-4-fluorophenyl)acetamide?
The InChIKey is SGKDKEJMSMLOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O5S/c21-18-12-14(6-11-19(18)22)23-20(26)13-24(15-7-9-16(10-8-15)25(27)28)31(29,30)17-4-2-1-3-5-17/h1-12H,13H2,(H,23,26).
What are the key properties of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-chloro-4-fluorophenyl)acetamide?
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-chloro-4-fluorophenyl)acetamide has a molecular weight of 463.87 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-chloro-4-fluorophenyl)acetamide is sourced from PubChem (CID 2930433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).