4-chloro-3-cyano-N-[2-methyl-2-(1-phenylethylamino)propyl]benzenesulfonamide

C19H22ClN3O2S — CID 56541530

IUPAC4-chloro-3-cyano-N-[2-methyl-2-(1-phenylethylamino)propyl]benzenesulfonamide
SMILESCC(NC(C)(C)CNS(=O)(=O)c1ccc(Cl)c(C#N)c1)c1ccccc1
InChIInChI=1S/C19H22ClN3O2S/c1-14(15-7-5-4-6-8-15)23-19(2,3)13-22-26(24,25)17-9-10-18(20)16(11-17)12-21/h4-11,14,22-23H,13H2,1-3H3
InChIKeyLJEYQXOGTQCKOT-UHFFFAOYSA-N
MW391.92 g/mol
LogP3.62
Rot. Bonds7

About 4-chloro-3-cyano-N-[2-methyl-2-(1-phenylethylamino)propyl]benzenesulfonamide

4-chloro-3-cyano-N-[2-methyl-2-(1-phenylethylamino)propyl]benzenesulfonamide (PubChem CID 56541530) has the molecular formula C19H22ClN3O2S and a molecular weight of 391.92 g/mol. Its IUPAC name is 4-chloro-3-cyano-N-[2-methyl-2-(1-phenylethylamino)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-cyano-N-[2-methyl-2-(1-phenylethylamino)propyl]benzenesulfonamide
PubChem CID56541530
Molecular FormulaC19H22ClN3O2S
Molecular Weight391.92 g/mol
Exact Mass391.11
IUPAC Name4-chloro-3-cyano-N-[2-methyl-2-(1-phenylethylamino)propyl]benzenesulfonamide
SMILESCC(NC(C)(C)CNS(=O)(=O)c1ccc(Cl)c(C#N)c1)c1ccccc1
InChIInChI=1S/C19H22ClN3O2S/c1-14(15-7-5-4-6-8-15)23-19(2,3)13-22-26(24,25)17-9-10-18(20)16(11-17)12-21/h4-11,14,22-23H,13H2,1-3H3
InChIKeyLJEYQXOGTQCKOT-UHFFFAOYSA-N
XLogP3.62
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-N-[2-methyl-2-(1-phenylethylamino)propyl]benzenesulfonamide
CID 56541912
methyl 4-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate
CID 56541636
dimethyl 5-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzene-1,3-dicarboxylate
CID 56541841
ethyl 3-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate
CID 56541670
N-[2-methyl-2-(1-phenylethylamino)propyl]-2-methylsulfonylbenzenesulfonamide
CID 56541430
3-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide
CID 112686409
2-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-nitrobenzenesulfonamide
CID 56541434
N-(2-amino-2-methylpropyl)-3-chloro-4-cyanobenzenesulfonamide;hydrochloride
CID 75431033
4-chloro-3-cyano-N-[3-(methylamino)propyl]benzenesulfonamide
CID 119964778
4-chloro-3-cyano-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 119964777
4-chloro-3-cyano-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]benzenesulfonamide
CID 60531244
3-chloro-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide
CID 112703641

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-cyano-N-[2-methyl-2-(1-phenylethylamino)propyl]benzenesulfonamide?
The IUPAC name of 4-chloro-3-cyano-N-[2-methyl-2-(1-phenylethylamino)propyl]benzenesulfonamide (CID 56541530) is 4-chloro-3-cyano-N-[2-methyl-2-(1-phenylethylamino)propyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-cyano-N-[2-methyl-2-(1-phenylethylamino)propyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-3-cyano-N-[2-methyl-2-(1-phenylethylamino)propyl]benzenesulfonamide is CC(NC(C)(C)CNS(=O)(=O)c1ccc(Cl)c(C#N)c1)c1ccccc1.
What is the InChIKey of 4-chloro-3-cyano-N-[2-methyl-2-(1-phenylethylamino)propyl]benzenesulfonamide?
The InChIKey is LJEYQXOGTQCKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2S/c1-14(15-7-5-4-6-8-15)23-19(2,3)13-22-26(24,25)17-9-10-18(20)16(11-17)12-21/h4-11,14,22-23H,13H2,1-3H3.
What are the key properties of 4-chloro-3-cyano-N-[2-methyl-2-(1-phenylethylamino)propyl]benzenesulfonamide?
4-chloro-3-cyano-N-[2-methyl-2-(1-phenylethylamino)propyl]benzenesulfonamide has a molecular weight of 391.92 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-cyano-N-[2-methyl-2-(1-phenylethylamino)propyl]benzenesulfonamide is sourced from PubChem (CID 56541530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).