3-(hydroxymethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide

C13H21NO3S — CID 114132275

IUPAC3-(hydroxymethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)NS(=O)(=O)c1ccc(C)c(CO)c1
InChIInChI=1S/C13H21NO3S/c1-4-5-11(3)14-18(16,17)13-7-6-10(2)12(8-13)9-15/h6-8,11,14-15H,4-5,9H2,1-3H3
InChIKeyIOZIGYQMSHRHMY-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.95
Rot. Bonds6

About 3-(hydroxymethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide

3-(hydroxymethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide (PubChem CID 114132275) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide
PubChem CID114132275
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name3-(hydroxymethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)NS(=O)(=O)c1ccc(C)c(CO)c1
InChIInChI=1S/C13H21NO3S/c1-4-5-11(3)14-18(16,17)13-7-6-10(2)12(8-13)9-15/h6-8,11,14-15H,4-5,9H2,1-3H3
InChIKeyIOZIGYQMSHRHMY-UHFFFAOYSA-N
XLogP1.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide
CID 106046576
3,4-dimethyl-N-[(2R)-pentan-2-yl]benzenesulfonamide
CID 8893165
4-chloro-N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide
CID 106046336
3,4-dichloro-N-[(2S)-pentan-2-yl]benzenesulfonamide
CID 8893168
5-(hexan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 62199105
4-fluoro-N-pentan-2-yl-3-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 106046579
N-(4-ethylsulfanylbutan-2-yl)-4-methyl-3-(methylaminomethyl)benzenesulfonamide
CID 106084672
4-ethyl-N-pentan-2-ylbenzenesulfonamide
CID 19681870
5-(4-hydroxybutan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 83177838
2-(2-hydroxyethylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 132651451
4-(pentan-2-ylsulfamoyl)benzoic acid
CID 18073108
3-chloro-4-(methylaminomethyl)-N-pentan-2-ylbenzenesulfonamide
CID 106046479

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide?
The IUPAC name of 3-(hydroxymethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide (CID 114132275) is 3-(hydroxymethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-(hydroxymethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-(hydroxymethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide is CCCC(C)NS(=O)(=O)c1ccc(C)c(CO)c1.
What is the InChIKey of 3-(hydroxymethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide?
The InChIKey is IOZIGYQMSHRHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-4-5-11(3)14-18(16,17)13-7-6-10(2)12(8-13)9-15/h6-8,11,14-15H,4-5,9H2,1-3H3.
What are the key properties of 3-(hydroxymethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide?
3-(hydroxymethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide has a molecular weight of 271.38 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-methyl-N-pentan-2-ylbenzenesulfonamide is sourced from PubChem (CID 114132275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).