N-(4-butan-2-ylphenyl)-3-chloropropane-1-sulfonamide

C13H20ClNO2S — CID 54877159

IUPACN-(4-butan-2-ylphenyl)-3-chloropropane-1-sulfonamide
SMILESCCC(C)c1ccc(NS(=O)(=O)CCCCl)cc1
InChIInChI=1S/C13H20ClNO2S/c1-3-11(2)12-5-7-13(8-6-12)15-18(16,17)10-4-9-14/h5-8,11,15H,3-4,9-10H2,1-2H3
InChIKeyUPMXLWPMTUEZCV-UHFFFAOYSA-N
MW289.83 g/mol
LogP3.57
Rot. Bonds7

About N-(4-butan-2-ylphenyl)-3-chloropropane-1-sulfonamide

N-(4-butan-2-ylphenyl)-3-chloropropane-1-sulfonamide (PubChem CID 54877159) has the molecular formula C13H20ClNO2S and a molecular weight of 289.83 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-3-chloropropane-1-sulfonamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-3-chloropropane-1-sulfonamide
PubChem CID54877159
Molecular FormulaC13H20ClNO2S
Molecular Weight289.83 g/mol
Exact Mass289.09
IUPAC NameN-(4-butan-2-ylphenyl)-3-chloropropane-1-sulfonamide
SMILESCCC(C)c1ccc(NS(=O)(=O)CCCCl)cc1
InChIInChI=1S/C13H20ClNO2S/c1-3-11(2)12-5-7-13(8-6-12)15-18(16,17)10-4-9-14/h5-8,11,15H,3-4,9-10H2,1-2H3
InChIKeyUPMXLWPMTUEZCV-UHFFFAOYSA-N
XLogP3.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-(4-butan-2-ylphenyl)-3-chloropropane-1-sulfonamide 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

3-[(4-butan-2-ylphenyl)sulfamoyl]propanoic acid
CID 43704683
4-butan-2-yl-N-[4-[(4-butan-2-ylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 25042708
3-chloro-N-[4-(dimethylamino)phenyl]propane-1-sulfonamide
CID 43654481
3-chloro-N-(4-pentylphenyl)propane-1-sulfonamide
CID 61250073
4-chloro-N-[4-(methanesulfonamido)phenyl]butane-1-sulfonamide
CID 116815007
propan-2-yl 4-(3-chloropropylsulfonylamino)benzoate
CID 43654361
N-[4-[(1S)-1-aminoethyl]phenyl]propane-1-sulfonamide
CID 30120117
4-amino-N-(4-propan-2-ylphenyl)butane-1-sulfonamide
CID 54952609
4-butan-2-yl-N-[4-(methylsulfamoyl)phenyl]benzenesulfonamide
CID 17388091
4-chloro-N-phenylbutane-1-sulfonamide
CID 116814759
4-[(2S)-butan-2-yl]-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 2524649
N-(4-butan-2-ylphenyl)-1,1,2,2,2-pentafluoroethanesulfonamide
CID 90250925

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-3-chloropropane-1-sulfonamide?
The IUPAC name of N-(4-butan-2-ylphenyl)-3-chloropropane-1-sulfonamide (CID 54877159) is N-(4-butan-2-ylphenyl)-3-chloropropane-1-sulfonamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-3-chloropropane-1-sulfonamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)-3-chloropropane-1-sulfonamide is CCC(C)c1ccc(NS(=O)(=O)CCCCl)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-3-chloropropane-1-sulfonamide?
The InChIKey is UPMXLWPMTUEZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2S/c1-3-11(2)12-5-7-13(8-6-12)15-18(16,17)10-4-9-14/h5-8,11,15H,3-4,9-10H2,1-2H3.
What are the key properties of N-(4-butan-2-ylphenyl)-3-chloropropane-1-sulfonamide?
N-(4-butan-2-ylphenyl)-3-chloropropane-1-sulfonamide has a molecular weight of 289.83 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-3-chloropropane-1-sulfonamide is sourced from PubChem (CID 54877159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).