3-chloro-2-methyl-N-(2-propan-2-ylphenyl)propane-1-sulfonamide

C13H20ClNO2S — CID 79580372

IUPAC3-chloro-2-methyl-N-(2-propan-2-ylphenyl)propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)Nc1ccccc1C(C)C
InChIInChI=1S/C13H20ClNO2S/c1-10(2)12-6-4-5-7-13(12)15-18(16,17)9-11(3)8-14/h4-7,10-11,15H,8-9H2,1-3H3
InChIKeyROEFKCKNFIJHJW-UHFFFAOYSA-N
MW289.83 g/mol
LogP3.43
Rot. Bonds6

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

3-chloro-2-methyl-N-(2-propan-2-ylphenyl)propane-1-sulfonamide (PubChem CID 79580372) has the molecular formula C13H20ClNO2S and a molecular weight of 289.83 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-(2-propan-2-ylphenyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-(2-propan-2-ylphenyl)propane-1-sulfonamide
PubChem CID79580372
Molecular FormulaC13H20ClNO2S
Molecular Weight289.83 g/mol
Exact Mass289.09
IUPAC Name3-chloro-2-methyl-N-(2-propan-2-ylphenyl)propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)Nc1ccccc1C(C)C
InChIInChI=1S/C13H20ClNO2S/c1-10(2)12-6-4-5-7-13(12)15-18(16,17)9-11(3)8-14/h4-7,10-11,15H,8-9H2,1-3H3
InChIKeyROEFKCKNFIJHJW-UHFFFAOYSA-N
XLogP3.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 53.43
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

2-[(3-chloro-2-methylpropyl)sulfonylamino]benzoic acid
CID 79585334
2-[2-[(3-chloro-2-methylpropyl)sulfonylamino]phenyl]-N-methylacetamide
CID 79585399
methyl 3-[(3-chloro-2-methylpropyl)sulfonylamino]-2-methylbenzoate
CID 79585401
3-chloro-N-(2-chloro-5-methylphenyl)-2-methylpropane-1-sulfonamide
CID 107629605
3-chloro-N-(4-chlorophenyl)-2-methylpropane-1-sulfonamide
CID 79585905
3-chloro-N-(3-hydroxy-2,4-dimethylphenyl)-2-methylpropane-1-sulfonamide
CID 79585941
N-(5-bromo-2-methylphenyl)-3-chloro-2-methylpropane-1-sulfonamide
CID 79585550
3-chloro-N-(4-fluoro-2-iodophenyl)-2-methylpropane-1-sulfonamide
CID 79771397
4-(ethylamino)-N-(2-propan-2-ylphenyl)butane-1-sulfonamide
CID 106057914
3-chloro-N-(2,5-dichloro-4-methylphenyl)-2-methylpropane-1-sulfonamide
CID 113445957
3-chloro-2-methyl-N-(2-methylpyrazol-3-yl)propane-1-sulfonamide
CID 79585965
3-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2-methylpropane-1-sulfonamide
CID 107863620

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-(2-propan-2-ylphenyl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-(2-propan-2-ylphenyl)propane-1-sulfonamide (CID 79580372) is 3-chloro-2-methyl-N-(2-propan-2-ylphenyl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-(2-propan-2-ylphenyl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-(2-propan-2-ylphenyl)propane-1-sulfonamide is CC(CCl)CS(=O)(=O)Nc1ccccc1C(C)C.
What is the InChIKey of 3-chloro-2-methyl-N-(2-propan-2-ylphenyl)propane-1-sulfonamide?
The InChIKey is ROEFKCKNFIJHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2S/c1-10(2)12-6-4-5-7-13(12)15-18(16,17)9-11(3)8-14/h4-7,10-11,15H,8-9H2,1-3H3.
What are the key properties of 3-chloro-2-methyl-N-(2-propan-2-ylphenyl)propane-1-sulfonamide?
3-chloro-2-methyl-N-(2-propan-2-ylphenyl)propane-1-sulfonamide has a molecular weight of 289.83 g/mol, XLogP of 3.43, 6 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-(2-propan-2-ylphenyl)propane-1-sulfonamide is sourced from PubChem (CID 79580372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).