N-(3-hydroxy-2,2-dimethylpropyl)-4-methylbenzenesulfonamide

C12H19NO3S — CID 5174849

IUPACN-(3-hydroxy-2,2-dimethylpropyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C)(C)CO)cc1
InChIInChI=1S/C12H19NO3S/c1-10-4-6-11(7-5-10)17(15,16)13-8-12(2,3)9-14/h4-7,13-14H,8-9H2,1-3H3
InChIKeyJWEKLYHZLUKLRS-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.29
Rot. Bonds5

About N-(3-hydroxy-2,2-dimethylpropyl)-4-methylbenzenesulfonamide

N-(3-hydroxy-2,2-dimethylpropyl)-4-methylbenzenesulfonamide (PubChem CID 5174849) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is N-(3-hydroxy-2,2-dimethylpropyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-hydroxy-2,2-dimethylpropyl)-4-methylbenzenesulfonamide
PubChem CID5174849
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC NameN-(3-hydroxy-2,2-dimethylpropyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C)(C)CO)cc1
InChIInChI=1S/C12H19NO3S/c1-10-4-6-11(7-5-10)17(15,16)13-8-12(2,3)9-14/h4-7,13-14H,8-9H2,1-3H3
InChIKeyJWEKLYHZLUKLRS-UHFFFAOYSA-N
XLogP1.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide
CID 115362965
N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide
CID 115362987
N-(5-hydroxy-2,2-dimethylpentyl)-4-methylbenzenesulfonamide
CID 103896593
2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-5-methylbenzenesulfonamide
CID 115362967
(E)-3-[4-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 115358296
N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-3-nitrobenzenesulfonamide
CID 115363046
N-(hydroxymethyl)-4-methylbenzenesulfonamide;methane
CID 161281270
N-(2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonamide
CID 11402591
N-(3-hydroxy-2,2-dimethylpropyl)-1H-pyrrole-3-sulfonamide
CID 115363011
N-(2-amino-2,2-difluoroethyl)-4-methylbenzenesulfonamide
CID 130184477
3-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-methoxybenzenesulfonamide
CID 115363072
3-chloro-4-cyano-N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide
CID 112703641

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2,2-dimethylpropyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(3-hydroxy-2,2-dimethylpropyl)-4-methylbenzenesulfonamide (CID 5174849) is N-(3-hydroxy-2,2-dimethylpropyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-hydroxy-2,2-dimethylpropyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(3-hydroxy-2,2-dimethylpropyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(C)(C)CO)cc1.
What is the InChIKey of N-(3-hydroxy-2,2-dimethylpropyl)-4-methylbenzenesulfonamide?
The InChIKey is JWEKLYHZLUKLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-10-4-6-11(7-5-10)17(15,16)13-8-12(2,3)9-14/h4-7,13-14H,8-9H2,1-3H3.
What are the key properties of N-(3-hydroxy-2,2-dimethylpropyl)-4-methylbenzenesulfonamide?
N-(3-hydroxy-2,2-dimethylpropyl)-4-methylbenzenesulfonamide has a molecular weight of 257.35 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2,2-dimethylpropyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 5174849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).