2-chloro-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide

C13H20ClNO3S — CID 90523486

IUPAC2-chloro-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
SMILESCC(C)(C)C(O)CCNS(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C13H20ClNO3S/c1-13(2,3)12(16)8-9-15-19(17,18)11-7-5-4-6-10(11)14/h4-7,12,15-16H,8-9H2,1-3H3
InChIKeyIGVZPLHCFJNZOH-UHFFFAOYSA-N
MW305.83 g/mol
LogP2.42
Rot. Bonds5

About 2-chloro-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide

2-chloro-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide (PubChem CID 90523486) has the molecular formula C13H20ClNO3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 2-chloro-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
PubChem CID90523486
Molecular FormulaC13H20ClNO3S
Molecular Weight305.83 g/mol
Exact Mass305.09
IUPAC Name2-chloro-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
SMILESCC(C)(C)C(O)CCNS(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C13H20ClNO3S/c1-13(2,3)12(16)8-9-15-19(17,18)11-7-5-4-6-10(11)14/h4-7,12,15-16H,8-9H2,1-3H3
InChIKeyIGVZPLHCFJNZOH-UHFFFAOYSA-N
XLogP2.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dichloro-N-(3-hydroxybutyl)benzenesulfonamide
CID 64912476
2-chloro-N-[3-(furan-2-yl)-3-hydroxypropyl]benzenesulfonamide
CID 71787723
N-(3-amino-3-phenylpropyl)-2-chlorobenzenesulfonamide
CID 80505183
2-chloro-N-[(2S)-3-hydroxy-2-methylpropyl]benzenesulfonamide
CID 96832456
2-chloro-N-[(2R)-3-hydroxy-2-methylpropyl]benzenesulfonamide
CID 96832457
2,3-dichloro-N-(4-hydroxypentyl)benzenesulfonamide
CID 107271143
N-(3-hydroxy-4,4-dimethylpentyl)-3,4-dimethylbenzenesulfonamide
CID 71787611
N-(3-bromopropyl)-2-chlorobenzenesulfonamide
CID 43133713
(2S)-3-[(2-chlorophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 104935868
4-acetyl-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 90523493
2-[2-[(2-chlorophenyl)sulfonylamino]ethoxy]propanoic acid
CID 110504575
3-acetyl-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 90523494

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide (CID 90523486) is 2-chloro-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide is CC(C)(C)C(O)CCNS(=O)(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide?
The InChIKey is IGVZPLHCFJNZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3S/c1-13(2,3)12(16)8-9-15-19(17,18)11-7-5-4-6-10(11)14/h4-7,12,15-16H,8-9H2,1-3H3.
What are the key properties of 2-chloro-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide?
2-chloro-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide has a molecular weight of 305.83 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide is sourced from PubChem (CID 90523486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).