5-chloro-N-(2,2-dimethylbutyl)-3-(hydroxymethyl)-2-methoxybenzenesulfonamide

C14H22ClNO4S — CID 103465926

IUPAC5-chloro-N-(2,2-dimethylbutyl)-3-(hydroxymethyl)-2-methoxybenzenesulfonamide
SMILESCCC(C)(C)CNS(=O)(=O)c1cc(Cl)cc(CO)c1OC
InChIInChI=1S/C14H22ClNO4S/c1-5-14(2,3)9-16-21(18,19)12-7-11(15)6-10(8-17)13(12)20-4/h6-7,16-17H,5,8-9H2,1-4H3
InChIKeyZKXMDWSKPRSDJS-UHFFFAOYSA-N
MW335.85 g/mol
LogP2.56
Rot. Bonds7

About 5-chloro-N-(2,2-dimethylbutyl)-3-(hydroxymethyl)-2-methoxybenzenesulfonamide

5-chloro-N-(2,2-dimethylbutyl)-3-(hydroxymethyl)-2-methoxybenzenesulfonamide (PubChem CID 103465926) has the molecular formula C14H22ClNO4S and a molecular weight of 335.85 g/mol. Its IUPAC name is 5-chloro-N-(2,2-dimethylbutyl)-3-(hydroxymethyl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-(2,2-dimethylbutyl)-3-(hydroxymethyl)-2-methoxybenzenesulfonamide
PubChem CID103465926
Molecular FormulaC14H22ClNO4S
Molecular Weight335.85 g/mol
Exact Mass335.10
IUPAC Name5-chloro-N-(2,2-dimethylbutyl)-3-(hydroxymethyl)-2-methoxybenzenesulfonamide
SMILESCCC(C)(C)CNS(=O)(=O)c1cc(Cl)cc(CO)c1OC
InChIInChI=1S/C14H22ClNO4S/c1-5-14(2,3)9-16-21(18,19)12-7-11(15)6-10(8-17)13(12)20-4/h6-7,16-17H,5,8-9H2,1-4H3
InChIKeyZKXMDWSKPRSDJS-UHFFFAOYSA-N
XLogP2.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.85
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-3-(hydroxymethyl)-2-methoxy-N-(2-methoxypropyl)benzenesulfonamide
CID 102701324
5-chloro-3-(hydroxymethyl)-2-methoxy-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106423582
5-chloro-2-methoxy-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 43510552
5-chloro-3-(hydroxymethyl)-2-methyl-N-(2,2,3,3-tetrafluoropropyl)benzenesulfonamide
CID 106295804
5-chloro-2-methoxy-N-(2-methoxypropyl)-3-(methylaminomethyl)benzenesulfonamide
CID 102701487
5-chloro-3-(hydroxymethyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115988101
3-amino-5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide
CID 106139696
5-chloro-2-methoxy-3-(2-methylbutan-2-ylsulfamoyl)benzoic acid
CID 43510528
N-butyl-5-chloro-3-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 82891312
[5-chloro-2-(2-ethylsulfonylethoxy)-3-methoxyphenyl]methanol
CID 104666078
5-amino-N-(2,2-dimethylbutyl)-2-methoxybenzenesulfonamide
CID 103460090
2-amino-N-(2,2-dimethylbutyl)-4-methoxybenzenesulfonamide
CID 103460076

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2,2-dimethylbutyl)-3-(hydroxymethyl)-2-methoxybenzenesulfonamide?
The IUPAC name of 5-chloro-N-(2,2-dimethylbutyl)-3-(hydroxymethyl)-2-methoxybenzenesulfonamide (CID 103465926) is 5-chloro-N-(2,2-dimethylbutyl)-3-(hydroxymethyl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-(2,2-dimethylbutyl)-3-(hydroxymethyl)-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-chloro-N-(2,2-dimethylbutyl)-3-(hydroxymethyl)-2-methoxybenzenesulfonamide is CCC(C)(C)CNS(=O)(=O)c1cc(Cl)cc(CO)c1OC.
What is the InChIKey of 5-chloro-N-(2,2-dimethylbutyl)-3-(hydroxymethyl)-2-methoxybenzenesulfonamide?
The InChIKey is ZKXMDWSKPRSDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO4S/c1-5-14(2,3)9-16-21(18,19)12-7-11(15)6-10(8-17)13(12)20-4/h6-7,16-17H,5,8-9H2,1-4H3.
What are the key properties of 5-chloro-N-(2,2-dimethylbutyl)-3-(hydroxymethyl)-2-methoxybenzenesulfonamide?
5-chloro-N-(2,2-dimethylbutyl)-3-(hydroxymethyl)-2-methoxybenzenesulfonamide has a molecular weight of 335.85 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2,2-dimethylbutyl)-3-(hydroxymethyl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 103465926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).