3-chloro-N,2-dimethyl-N-[(4-propan-2-ylphenyl)methyl]propane-1-sulfonamide

C15H24ClNO2S — CID 79580904

IUPAC3-chloro-N,2-dimethyl-N-[(4-propan-2-ylphenyl)methyl]propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)N(C)Cc1ccc(C(C)C)cc1
InChIInChI=1S/C15H24ClNO2S/c1-12(2)15-7-5-14(6-8-15)10-17(4)20(18,19)11-13(3)9-16/h5-8,12-13H,9-11H2,1-4H3
InChIKeyLTZJEFGEDLRLSR-UHFFFAOYSA-N
MW317.88 g/mol
LogP3.45
Rot. Bonds7

About 3-chloro-N,2-dimethyl-N-[(4-propan-2-ylphenyl)methyl]propane-1-sulfonamide

3-chloro-N,2-dimethyl-N-[(4-propan-2-ylphenyl)methyl]propane-1-sulfonamide (PubChem CID 79580904) has the molecular formula C15H24ClNO2S and a molecular weight of 317.88 g/mol. Its IUPAC name is 3-chloro-N,2-dimethyl-N-[(4-propan-2-ylphenyl)methyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N,2-dimethyl-N-[(4-propan-2-ylphenyl)methyl]propane-1-sulfonamide
PubChem CID79580904
Molecular FormulaC15H24ClNO2S
Molecular Weight317.88 g/mol
Exact Mass317.12
IUPAC Name3-chloro-N,2-dimethyl-N-[(4-propan-2-ylphenyl)methyl]propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)N(C)Cc1ccc(C(C)C)cc1
InChIInChI=1S/C15H24ClNO2S/c1-12(2)15-7-5-14(6-8-15)10-17(4)20(18,19)11-13(3)9-16/h5-8,12-13H,9-11H2,1-4H3
InChIKeyLTZJEFGEDLRLSR-UHFFFAOYSA-N
XLogP3.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.88
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-N,2-dimethyl-N-[(4-propan-2-ylphenyl)methyl]propane-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

N-methyl-N-[(4-propan-2-ylphenyl)methyl]ethanesulfonamide
CID 61362253
3-chloro-N,2-dimethyl-N-(1H-pyrazol-4-ylmethyl)propane-1-sulfonamide
CID 79585710
3-chloro-N-(furan-2-ylmethyl)-N,2-dimethylpropane-1-sulfonamide
CID 79580377
3-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N,2-dimethylpropane-1-sulfonamide
CID 79580202
3-chloro-N,2-dimethyl-N-phenylpropane-1-sulfonamide
CID 79580450
3-chloro-N,2-dimethyl-N-[(2-nitrophenyl)methyl]propane-1-sulfonamide
CID 79585651
N-benzyl-3-chloro-2-methyl-N-propylpropane-1-sulfonamide
CID 79580738
4-fluoro-N-methyl-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide
CID 26027770
3-chloro-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propan-1-amine
CID 115215689
3-chloro-N,2-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]propane-1-sulfonamide
CID 79585000
1-chloro-N-[(4-ethylphenyl)methyl]-N-methylmethanesulfonamide
CID 63663852
4-acetyl-N-methyl-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide
CID 26034569

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,2-dimethyl-N-[(4-propan-2-ylphenyl)methyl]propane-1-sulfonamide?
The IUPAC name of 3-chloro-N,2-dimethyl-N-[(4-propan-2-ylphenyl)methyl]propane-1-sulfonamide (CID 79580904) is 3-chloro-N,2-dimethyl-N-[(4-propan-2-ylphenyl)methyl]propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N,2-dimethyl-N-[(4-propan-2-ylphenyl)methyl]propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N,2-dimethyl-N-[(4-propan-2-ylphenyl)methyl]propane-1-sulfonamide is CC(CCl)CS(=O)(=O)N(C)Cc1ccc(C(C)C)cc1.
What is the InChIKey of 3-chloro-N,2-dimethyl-N-[(4-propan-2-ylphenyl)methyl]propane-1-sulfonamide?
The InChIKey is LTZJEFGEDLRLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO2S/c1-12(2)15-7-5-14(6-8-15)10-17(4)20(18,19)11-13(3)9-16/h5-8,12-13H,9-11H2,1-4H3.
What are the key properties of 3-chloro-N,2-dimethyl-N-[(4-propan-2-ylphenyl)methyl]propane-1-sulfonamide?
3-chloro-N,2-dimethyl-N-[(4-propan-2-ylphenyl)methyl]propane-1-sulfonamide has a molecular weight of 317.88 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,2-dimethyl-N-[(4-propan-2-ylphenyl)methyl]propane-1-sulfonamide is sourced from PubChem (CID 79580904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).