3-chloro-4-(hydroxymethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide

C13H20ClNO3S — CID 106331656

IUPAC3-chloro-4-(hydroxymethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide
SMILESCCC(C)(CC)NS(=O)(=O)c1ccc(CO)c(Cl)c1
InChIInChI=1S/C13H20ClNO3S/c1-4-13(3,5-2)15-19(17,18)11-7-6-10(9-16)12(14)8-11/h6-8,15-16H,4-5,9H2,1-3H3
InChIKeyQNAYMRRJEQGRJV-UHFFFAOYSA-N
MW305.83 g/mol
LogP2.69
Rot. Bonds6

About 3-chloro-4-(hydroxymethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide

3-chloro-4-(hydroxymethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide (PubChem CID 106331656) has the molecular formula C13H20ClNO3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 3-chloro-4-(hydroxymethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-(hydroxymethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide
PubChem CID106331656
Molecular FormulaC13H20ClNO3S
Molecular Weight305.83 g/mol
Exact Mass305.09
IUPAC Name3-chloro-4-(hydroxymethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide
SMILESCCC(C)(CC)NS(=O)(=O)c1ccc(CO)c(Cl)c1
InChIInChI=1S/C13H20ClNO3S/c1-4-13(3,5-2)15-19(17,18)11-7-6-10(9-16)12(14)8-11/h6-8,15-16H,4-5,9H2,1-3H3
InChIKeyQNAYMRRJEQGRJV-UHFFFAOYSA-N
XLogP2.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-ethyl-4-(hydroxymethyl)benzenesulfonamide
CID 107090660
3,4-dichloro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide
CID 106169954
3-chloro-4-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide
CID 106169609
N-tert-butyl-3-chloro-4-(ethylaminomethyl)benzenesulfonamide
CID 107091310
3-chloro-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 106031458
3-chloro-4-(hydroxymethyl)-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 107090907
4-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-3-nitrobenzenesulfonamide
CID 106170126
3-chloro-N-(2,2-dimethylpropyl)-4-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 107090736
4-methyl-3-(methylaminomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106331807
3-chloro-4-ethyl-N-methylbenzenesulfonamide
CID 149042706
3-chloro-4-(hydroxymethyl)-N-[(1-methylsulfanylcyclopentyl)methyl]benzenesulfonamide
CID 106000766
3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)benzenesulfonamide
CID 106000069

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(hydroxymethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-(hydroxymethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide (CID 106331656) is 3-chloro-4-(hydroxymethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-(hydroxymethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-(hydroxymethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide is CCC(C)(CC)NS(=O)(=O)c1ccc(CO)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(hydroxymethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide?
The InChIKey is QNAYMRRJEQGRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3S/c1-4-13(3,5-2)15-19(17,18)11-7-6-10(9-16)12(14)8-11/h6-8,15-16H,4-5,9H2,1-3H3.
What are the key properties of 3-chloro-4-(hydroxymethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide?
3-chloro-4-(hydroxymethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide has a molecular weight of 305.83 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(hydroxymethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide is sourced from PubChem (CID 106331656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).