4-[[1-(3-chlorophenyl)-3-(4-chlorophenyl)-3-oxopropyl]amino]benzenesulfonamide

C21H18Cl2N2O3S — CID 141204459

IUPAC4-[[1-(3-chlorophenyl)-3-(4-chlorophenyl)-3-oxopropyl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NC(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c2)cc1
InChIInChI=1S/C21H18Cl2N2O3S/c22-16-6-4-14(5-7-16)21(26)13-20(15-2-1-3-17(23)12-15)25-18-8-10-19(11-9-18)29(24,27)28/h1-12,20,25H,13H2,(H2,24,27,28)
InChIKeyIWBZQNRRNCHRGV-UHFFFAOYSA-N
MW449.36 g/mol
LogP5.07
Rot. Bonds7

About 4-[[1-(3-chlorophenyl)-3-(4-chlorophenyl)-3-oxopropyl]amino]benzenesulfonamide

4-[[1-(3-chlorophenyl)-3-(4-chlorophenyl)-3-oxopropyl]amino]benzenesulfonamide (PubChem CID 141204459) has the molecular formula C21H18Cl2N2O3S and a molecular weight of 449.36 g/mol. Its IUPAC name is 4-[[1-(3-chlorophenyl)-3-(4-chlorophenyl)-3-oxopropyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[1-(3-chlorophenyl)-3-(4-chlorophenyl)-3-oxopropyl]amino]benzenesulfonamide
PubChem CID141204459
Molecular FormulaC21H18Cl2N2O3S
Molecular Weight449.36 g/mol
Exact Mass448.04
IUPAC Name4-[[1-(3-chlorophenyl)-3-(4-chlorophenyl)-3-oxopropyl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NC(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c2)cc1
InChIInChI=1S/C21H18Cl2N2O3S/c22-16-6-4-14(5-7-16)21(26)13-20(15-2-1-3-17(23)12-15)25-18-8-10-19(11-9-18)29(24,27)28/h1-12,20,25H,13H2,(H2,24,27,28)
InChIKeyIWBZQNRRNCHRGV-UHFFFAOYSA-N
XLogP5.07
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.36
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-(4-chlorophenyl)-1-(3-methylphenyl)-3-oxopropyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 46872898
3-(3-chloroanilino)-3-(4-chlorophenyl)-1-(4-fluorophenyl)propan-1-one
CID 132593574
(3S)-1,3-bis(4-chlorophenyl)-3-(4-fluoroanilino)propan-1-one
CID 7034447
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide
CID 46243999
3-(3-chlorophenyl)-1-(4-chlorophenyl)-3-(3,4,5-trifluoro-2-methylanilino)propan-1-one
CID 141204479
4-[[3-(3,4-dichlorophenyl)-1-(4-nitrophenyl)-3-oxopropyl]amino]benzenesulfonamide
CID 141204389
4-[1-(3-chlorophenyl)propylamino]benzamide
CID 43192997
1-(4-chlorophenyl)-3-(3-nitroanilino)-3-phenylpropan-1-one
CID 15731331
4-[1-(3-chlorophenyl)propylamino]benzoic acid
CID 43321653
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;2,3-dihydroxybutanedioic acid
CID 46244525
1-(4-chlorophenyl)-3-(4-methylanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132591664
3-(3-chloroanilino)-3-(3,4-dichlorophenyl)-1-phenylpropan-1-one
CID 132592115

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-chlorophenyl)-3-(4-chlorophenyl)-3-oxopropyl]amino]benzenesulfonamide?
The IUPAC name of 4-[[1-(3-chlorophenyl)-3-(4-chlorophenyl)-3-oxopropyl]amino]benzenesulfonamide (CID 141204459) is 4-[[1-(3-chlorophenyl)-3-(4-chlorophenyl)-3-oxopropyl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[1-(3-chlorophenyl)-3-(4-chlorophenyl)-3-oxopropyl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[1-(3-chlorophenyl)-3-(4-chlorophenyl)-3-oxopropyl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(NC(CC(=O)c2ccc(Cl)cc2)c2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[[1-(3-chlorophenyl)-3-(4-chlorophenyl)-3-oxopropyl]amino]benzenesulfonamide?
The InChIKey is IWBZQNRRNCHRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O3S/c22-16-6-4-14(5-7-16)21(26)13-20(15-2-1-3-17(23)12-15)25-18-8-10-19(11-9-18)29(24,27)28/h1-12,20,25H,13H2,(H2,24,27,28).
What are the key properties of 4-[[1-(3-chlorophenyl)-3-(4-chlorophenyl)-3-oxopropyl]amino]benzenesulfonamide?
4-[[1-(3-chlorophenyl)-3-(4-chlorophenyl)-3-oxopropyl]amino]benzenesulfonamide has a molecular weight of 449.36 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-chlorophenyl)-3-(4-chlorophenyl)-3-oxopropyl]amino]benzenesulfonamide is sourced from PubChem (CID 141204459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).