3-chloro-N-(3-hydroxy-2,4-dimethylphenyl)-2-methylpropane-1-sulfonamide

C12H18ClNO3S — CID 79585941

IUPAC3-chloro-N-(3-hydroxy-2,4-dimethylphenyl)-2-methylpropane-1-sulfonamide
SMILESCc1ccc(NS(=O)(=O)CC(C)CCl)c(C)c1O
InChIInChI=1S/C12H18ClNO3S/c1-8(6-13)7-18(16,17)14-11-5-4-9(2)12(15)10(11)3/h4-5,8,14-15H,6-7H2,1-3H3
InChIKeyQYWRERRKPOKXMW-UHFFFAOYSA-N
MW291.80 g/mol
LogP2.63
Rot. Bonds5

About 3-chloro-N-(3-hydroxy-2,4-dimethylphenyl)-2-methylpropane-1-sulfonamide

3-chloro-N-(3-hydroxy-2,4-dimethylphenyl)-2-methylpropane-1-sulfonamide (PubChem CID 79585941) has the molecular formula C12H18ClNO3S and a molecular weight of 291.80 g/mol. Its IUPAC name is 3-chloro-N-(3-hydroxy-2,4-dimethylphenyl)-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(3-hydroxy-2,4-dimethylphenyl)-2-methylpropane-1-sulfonamide
PubChem CID79585941
Molecular FormulaC12H18ClNO3S
Molecular Weight291.80 g/mol
Exact Mass291.07
IUPAC Name3-chloro-N-(3-hydroxy-2,4-dimethylphenyl)-2-methylpropane-1-sulfonamide
SMILESCc1ccc(NS(=O)(=O)CC(C)CCl)c(C)c1O
InChIInChI=1S/C12H18ClNO3S/c1-8(6-13)7-18(16,17)14-11-5-4-9(2)12(15)10(11)3/h4-5,8,14-15H,6-7H2,1-3H3
InChIKeyQYWRERRKPOKXMW-UHFFFAOYSA-N
XLogP2.63
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(3-hydroxy-2,4-dimethylphenyl)propane-1-sulfonamide
CID 54877724
N-(5-bromo-2-methylphenyl)-3-chloro-2-methylpropane-1-sulfonamide
CID 79585550
4-[(3-chloro-2-methylpropyl)sulfonylamino]-3-methylbenzoic acid
CID 79586212
methyl 3-[(3-chloro-2-methylpropyl)sulfonylamino]-2-methylbenzoate
CID 79585401
3-chloro-N-(4-hydroxyphenyl)-2-methylpropane-1-sulfonamide
CID 79585459
3-chloro-N-(2,5-dichloro-4-methylphenyl)-2-methylpropane-1-sulfonamide
CID 113445957
4-[(3-chloro-2-methylpropyl)sulfonylamino]-N-ethyl-3-methylbenzamide
CID 79557547
N-[4-[(3-chloro-2-methylpropyl)sulfonylamino]-2-methylphenyl]acetamide
CID 79585225
3-chloro-N-(2-chloro-5-methylphenyl)-2-methylpropane-1-sulfonamide
CID 107629605
3-chloro-2-methyl-N-(2-propan-2-ylphenyl)propane-1-sulfonamide
CID 79580372
2-[(3-chloro-2-methylpropyl)sulfonylamino]benzoic acid
CID 79585334
3-chloro-N-(4,5-dimethoxy-2-methylphenyl)-2-methylpropane-1-sulfonamide
CID 79583591

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-hydroxy-2,4-dimethylphenyl)-2-methylpropane-1-sulfonamide?
The IUPAC name of 3-chloro-N-(3-hydroxy-2,4-dimethylphenyl)-2-methylpropane-1-sulfonamide (CID 79585941) is 3-chloro-N-(3-hydroxy-2,4-dimethylphenyl)-2-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(3-hydroxy-2,4-dimethylphenyl)-2-methylpropane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(3-hydroxy-2,4-dimethylphenyl)-2-methylpropane-1-sulfonamide is Cc1ccc(NS(=O)(=O)CC(C)CCl)c(C)c1O.
What is the InChIKey of 3-chloro-N-(3-hydroxy-2,4-dimethylphenyl)-2-methylpropane-1-sulfonamide?
The InChIKey is QYWRERRKPOKXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3S/c1-8(6-13)7-18(16,17)14-11-5-4-9(2)12(15)10(11)3/h4-5,8,14-15H,6-7H2,1-3H3.
What are the key properties of 3-chloro-N-(3-hydroxy-2,4-dimethylphenyl)-2-methylpropane-1-sulfonamide?
3-chloro-N-(3-hydroxy-2,4-dimethylphenyl)-2-methylpropane-1-sulfonamide has a molecular weight of 291.80 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-hydroxy-2,4-dimethylphenyl)-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 79585941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).