3-chloro-2-methyl-N-(3-methyl-1-phenylbutyl)propane-1-sulfonamide

C15H24ClNO2S — CID 79586380

IUPAC3-chloro-2-methyl-N-(3-methyl-1-phenylbutyl)propane-1-sulfonamide
SMILESCC(C)CC(NS(=O)(=O)CC(C)CCl)c1ccccc1
InChIInChI=1S/C15H24ClNO2S/c1-12(2)9-15(14-7-5-4-6-8-14)17-20(18,19)11-13(3)10-16/h4-8,12-13,15,17H,9-11H2,1-3H3
InChIKeyJTCVQUWHRDPKDN-UHFFFAOYSA-N
MW317.88 g/mol
LogP3.57
Rot. Bonds8

About 3-chloro-2-methyl-N-(3-methyl-1-phenylbutyl)propane-1-sulfonamide

3-chloro-2-methyl-N-(3-methyl-1-phenylbutyl)propane-1-sulfonamide (PubChem CID 79586380) has the molecular formula C15H24ClNO2S and a molecular weight of 317.88 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-(3-methyl-1-phenylbutyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-(3-methyl-1-phenylbutyl)propane-1-sulfonamide
PubChem CID79586380
Molecular FormulaC15H24ClNO2S
Molecular Weight317.88 g/mol
Exact Mass317.12
IUPAC Name3-chloro-2-methyl-N-(3-methyl-1-phenylbutyl)propane-1-sulfonamide
SMILESCC(C)CC(NS(=O)(=O)CC(C)CCl)c1ccccc1
InChIInChI=1S/C15H24ClNO2S/c1-12(2)9-15(14-7-5-4-6-8-14)17-20(18,19)11-13(3)10-16/h4-8,12-13,15,17H,9-11H2,1-3H3
InChIKeyJTCVQUWHRDPKDN-UHFFFAOYSA-N
XLogP3.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.88
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methylpropane-1-sulfonamide
CID 107863620
1-(4-chlorophenyl)-N-[(1R)-3-methyl-1-phenylbutyl]methanesulfonamide
CID 92646316
N-[(1R)-3-hydroxy-1-phenylpropyl]-2-methylbutane-1-sulfonamide
CID 111448439
3-chloro-2-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]propane-1-sulfonamide
CID 107858599
3-chloro-N-[(1S)-1-(3-fluorophenyl)ethyl]-2-methylpropane-1-sulfonamide
CID 107858748
3-chloro-2-methyl-N-(1-pyridin-2-ylethyl)propane-1-sulfonamide
CID 79580360
3-chloro-2-methyl-N-(2-phenylethyl)propane-1-sulfonamide
CID 79585541
4-methoxy-N-(3-methyl-1-phenylbutyl)benzenesulfonamide
CID 46764694
N-[(1R)-3-methyl-1-phenylbutyl]-1-(3-nitrophenyl)methanesulfonamide
CID 38020360
3-methyl-N-(2-methylsulfonylethyl)-1-phenylbutan-1-amine
CID 60714061
(4-tert-butylphenyl) N-(3-methyl-1-phenylbutyl)sulfamate
CID 102131713
3-chloro-N-[1-(2-methoxyphenyl)propan-2-yl]-2-methylpropane-1-sulfonamide
CID 79585240

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-(3-methyl-1-phenylbutyl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-(3-methyl-1-phenylbutyl)propane-1-sulfonamide (CID 79586380) is 3-chloro-2-methyl-N-(3-methyl-1-phenylbutyl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-(3-methyl-1-phenylbutyl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-(3-methyl-1-phenylbutyl)propane-1-sulfonamide is CC(C)CC(NS(=O)(=O)CC(C)CCl)c1ccccc1.
What is the InChIKey of 3-chloro-2-methyl-N-(3-methyl-1-phenylbutyl)propane-1-sulfonamide?
The InChIKey is JTCVQUWHRDPKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO2S/c1-12(2)9-15(14-7-5-4-6-8-14)17-20(18,19)11-13(3)10-16/h4-8,12-13,15,17H,9-11H2,1-3H3.
What are the key properties of 3-chloro-2-methyl-N-(3-methyl-1-phenylbutyl)propane-1-sulfonamide?
3-chloro-2-methyl-N-(3-methyl-1-phenylbutyl)propane-1-sulfonamide has a molecular weight of 317.88 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-(3-methyl-1-phenylbutyl)propane-1-sulfonamide is sourced from PubChem (CID 79586380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).