3-chloro-N-(2,2-dimethylpropyl)-4-(hydroxymethyl)-N-methylbenzenesulfonamide

C13H20ClNO3S — CID 107090736

IUPAC3-chloro-N-(2,2-dimethylpropyl)-4-(hydroxymethyl)-N-methylbenzenesulfonamide
SMILESCN(CC(C)(C)C)S(=O)(=O)c1ccc(CO)c(Cl)c1
InChIInChI=1S/C13H20ClNO3S/c1-13(2,3)9-15(4)19(17,18)11-6-5-10(8-16)12(14)7-11/h5-7,16H,8-9H2,1-4H3
InChIKeyWLFGUZDZFTYDHN-UHFFFAOYSA-N
MW305.83 g/mol
LogP2.50
Rot. Bonds4

About 3-chloro-N-(2,2-dimethylpropyl)-4-(hydroxymethyl)-N-methylbenzenesulfonamide

3-chloro-N-(2,2-dimethylpropyl)-4-(hydroxymethyl)-N-methylbenzenesulfonamide (PubChem CID 107090736) has the molecular formula C13H20ClNO3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 3-chloro-N-(2,2-dimethylpropyl)-4-(hydroxymethyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(2,2-dimethylpropyl)-4-(hydroxymethyl)-N-methylbenzenesulfonamide
PubChem CID107090736
Molecular FormulaC13H20ClNO3S
Molecular Weight305.83 g/mol
Exact Mass305.09
IUPAC Name3-chloro-N-(2,2-dimethylpropyl)-4-(hydroxymethyl)-N-methylbenzenesulfonamide
SMILESCN(CC(C)(C)C)S(=O)(=O)c1ccc(CO)c(Cl)c1
InChIInChI=1S/C13H20ClNO3S/c1-13(2,3)9-15(4)19(17,18)11-6-5-10(8-16)12(14)7-11/h5-7,16H,8-9H2,1-4H3
InChIKeyWLFGUZDZFTYDHN-UHFFFAOYSA-N
XLogP2.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[2,2-dimethylpropyl(methyl)sulfamoyl]benzoic acid
CID 107090039
3-chloro-4-(hydroxymethyl)-N-methyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 107090629
3-chloro-N-(cyclopentylmethyl)-4-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 107090781
3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387697
3-chloro-4-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107091282
3-chloro-4-(hydroxymethyl)-N-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 107090630
3-chloro-N-(4-fluorophenyl)-4-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 107090740
4-amino-3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 115330222
3-chloro-4-(hydroxymethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 107090640
3-chloro-4-(hydroxymethyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 107090790
3-chloro-N,N-bis(cyclopropylmethyl)-4-(hydroxymethyl)benzenesulfonamide
CID 107090799
3-chloro-4-(hydroxymethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106331656

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2,2-dimethylpropyl)-4-(hydroxymethyl)-N-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-(2,2-dimethylpropyl)-4-(hydroxymethyl)-N-methylbenzenesulfonamide (CID 107090736) is 3-chloro-N-(2,2-dimethylpropyl)-4-(hydroxymethyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(2,2-dimethylpropyl)-4-(hydroxymethyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-(2,2-dimethylpropyl)-4-(hydroxymethyl)-N-methylbenzenesulfonamide is CN(CC(C)(C)C)S(=O)(=O)c1ccc(CO)c(Cl)c1.
What is the InChIKey of 3-chloro-N-(2,2-dimethylpropyl)-4-(hydroxymethyl)-N-methylbenzenesulfonamide?
The InChIKey is WLFGUZDZFTYDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3S/c1-13(2,3)9-15(4)19(17,18)11-6-5-10(8-16)12(14)7-11/h5-7,16H,8-9H2,1-4H3.
What are the key properties of 3-chloro-N-(2,2-dimethylpropyl)-4-(hydroxymethyl)-N-methylbenzenesulfonamide?
3-chloro-N-(2,2-dimethylpropyl)-4-(hydroxymethyl)-N-methylbenzenesulfonamide has a molecular weight of 305.83 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2,2-dimethylpropyl)-4-(hydroxymethyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 107090736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).