4-[[3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)-3-oxopropyl]amino]benzenesulfonamide

C21H17Cl2N3O5S — CID 141204389

IUPAC4-[[3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)-3-oxopropyl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NC(CC(=O)c2ccc(Cl)c(Cl)c2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H17Cl2N3O5S/c22-18-10-3-14(11-19(18)23)21(27)12-20(13-1-6-16(7-2-13)26(28)29)25-15-4-8-17(9-5-15)32(24,30)31/h1-11,20,25H,12H2,(H2,24,30,31)
InChIKeyULDDQKRMQABYHI-UHFFFAOYSA-N
MW494.36 g/mol
LogP4.98
Rot. Bonds8

About 4-[[3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)-3-oxopropyl]amino]benzenesulfonamide

4-[[3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)-3-oxopropyl]amino]benzenesulfonamide (PubChem CID 141204389) has the molecular formula C21H17Cl2N3O5S and a molecular weight of 494.36 g/mol. Its IUPAC name is 4-[[3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)-3-oxopropyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)-3-oxopropyl]amino]benzenesulfonamide
PubChem CID141204389
Molecular FormulaC21H17Cl2N3O5S
Molecular Weight494.36 g/mol
Exact Mass493.03
IUPAC Name4-[[3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)-3-oxopropyl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NC(CC(=O)c2ccc(Cl)c(Cl)c2)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H17Cl2N3O5S/c22-18-10-3-14(11-19(18)23)21(27)12-20(13-1-6-16(7-2-13)26(28)29)25-15-4-8-17(9-5-15)32(24,30)31/h1-11,20,25H,12H2,(H2,24,30,31)
InChIKeyULDDQKRMQABYHI-UHFFFAOYSA-N
XLogP4.98
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.36
LogP ≤ 54.98
H-Bond Donors ≤ 52
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'}

Analyze 4-[[3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)-3-oxopropyl]amino]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide
CID 46243999
4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid
CID 46209615
3-(4-nitroanilino)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 141169778
3-cyclohexyl-1-(3,4-dichlorophenyl)-3-(4-nitroanilino)propan-1-one
CID 46906231
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;2,3-dihydroxybutanedioic acid
CID 46244525
4-[[1-(3-chlorophenyl)-3-(4-chlorophenyl)-3-oxopropyl]amino]benzenesulfonamide
CID 141204459
3-(4-iodoanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 132593543
3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 132592385
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 132591658
(3S)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-3-(4-nitroanilino)propan-1-one
CID 26314626
(3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 26748265
3-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)-3-(3-nitroanilino)propan-1-one
CID 132592354

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)-3-oxopropyl]amino]benzenesulfonamide?
The IUPAC name of 4-[[3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)-3-oxopropyl]amino]benzenesulfonamide (CID 141204389) is 4-[[3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)-3-oxopropyl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)-3-oxopropyl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)-3-oxopropyl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(NC(CC(=O)c2ccc(Cl)c(Cl)c2)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-[[3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)-3-oxopropyl]amino]benzenesulfonamide?
The InChIKey is ULDDQKRMQABYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O5S/c22-18-10-3-14(11-19(18)23)21(27)12-20(13-1-6-16(7-2-13)26(28)29)25-15-4-8-17(9-5-15)32(24,30)31/h1-11,20,25H,12H2,(H2,24,30,31).
What are the key properties of 4-[[3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)-3-oxopropyl]amino]benzenesulfonamide?
4-[[3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)-3-oxopropyl]amino]benzenesulfonamide has a molecular weight of 494.36 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)-3-oxopropyl]amino]benzenesulfonamide is sourced from PubChem (CID 141204389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).