2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-nitrophenyl)acetamide

C23H23N3O5S — CID 126035131

IUPAC2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-nitrophenyl)acetamide
SMILESCC(C)c1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H23N3O5S/c1-17(2)18-11-13-20(14-12-18)25(32(30,31)22-9-4-3-5-10-22)16-23(27)24-19-7-6-8-21(15-19)26(28)29/h3-15,17H,16H2,1-2H3,(H,24,27)
InChIKeyQKTPERVADSQTFH-UHFFFAOYSA-N
MW453.52 g/mol
LogP4.55
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-nitrophenyl)acetamide

2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-nitrophenyl)acetamide (PubChem CID 126035131) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-nitrophenyl)acetamide
PubChem CID126035131
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-nitrophenyl)acetamide
SMILESCC(C)c1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H23N3O5S/c1-17(2)18-11-13-20(14-12-18)25(32(30,31)22-9-4-3-5-10-22)16-23(27)24-19-7-6-8-21(15-19)26(28)29/h3-15,17H,16H2,1-2H3,(H,24,27)
InChIKeyQKTPERVADSQTFH-UHFFFAOYSA-N
XLogP4.55
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.55
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

2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-(3-nitrophenyl)acetamide
CID 2235517
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-(3,4-dimethylphenyl)acetamide
CID 2889961
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3109583
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(3-nitrophenyl)acetamide
CID 1252853
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-pyridin-3-ylacetamide
CID 23876415
ethyl 2-(N-(3-nitrophenyl)sulfonyl-4-propan-2-ylanilino)acetate
CID 50895844
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-chloro-4-fluorophenyl)acetamide
CID 2930433
N-ethyl-3-nitro-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 100520801
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-methylacetamide
CID 846747
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 100562533

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-nitrophenyl)acetamide (CID 126035131) is 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-nitrophenyl)acetamide is CC(C)c1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-nitrophenyl)acetamide?
The InChIKey is QKTPERVADSQTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-17(2)18-11-13-20(14-12-18)25(32(30,31)22-9-4-3-5-10-22)16-23(27)24-19-7-6-8-21(15-19)26(28)29/h3-15,17H,16H2,1-2H3,(H,24,27).
What are the key properties of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-nitrophenyl)acetamide?
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-nitrophenyl)acetamide has a molecular weight of 453.52 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 126035131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).