4-(hydroxymethyl)-3-methyl-N-(2-methylpropyl)benzenesulfonamide

C12H19NO3S — CID 112737375

IUPAC4-(hydroxymethyl)-3-methyl-N-(2-methylpropyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(C)C)ccc1CO
InChIInChI=1S/C12H19NO3S/c1-9(2)7-13-17(15,16)12-5-4-11(8-14)10(3)6-12/h4-6,9,13-14H,7-8H2,1-3H3
InChIKeyXIOAOKFJHIRUCD-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.42
Rot. Bonds5

About 4-(hydroxymethyl)-3-methyl-N-(2-methylpropyl)benzenesulfonamide

4-(hydroxymethyl)-3-methyl-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 112737375) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-methyl-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-methyl-N-(2-methylpropyl)benzenesulfonamide
PubChem CID112737375
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name4-(hydroxymethyl)-3-methyl-N-(2-methylpropyl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(C)C)ccc1CO
InChIInChI=1S/C12H19NO3S/c1-9(2)7-13-17(15,16)12-5-4-11(8-14)10(3)6-12/h4-6,9,13-14H,7-8H2,1-3H3
InChIKeyXIOAOKFJHIRUCD-UHFFFAOYSA-N
XLogP1.42
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 ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(hydroxymethyl)-N,3-dimethylbenzenesulfonamide
CID 130524122
3-amino-4-ethyl-N-(2-methylpropyl)benzenesulfonamide
CID 43256978
3-chloro-4-(hydroxymethyl)-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 107090907
4-(chloromethyl)-N-(2-methoxypropyl)-3-methylbenzenesulfonamide
CID 112737391
4-(4-methylphenyl)-N-(2-methylpropyl)benzenesulfonamide
CID 70038697
5-fluoro-2-(hydroxymethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 102919744
4-bromo-N-[(2S)-2-hydroxypropyl]-3-methylbenzenesulfonamide
CID 51681214
(2S)-2-amino-3-[2-methyl-5-(2-methylpropylsulfamoyl)phenyl]propanoic acid
CID 177279905
4-amino-3-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 82843843
3-[(3,4-dimethylphenyl)sulfonylamino]-2-hydroxypropanamide
CID 106169276
N-(3-hydroxy-2-methylpropyl)-4-methoxy-3-methylbenzenesulfonamide
CID 65034163
3-[(3,4-dimethylphenyl)sulfonylamino]-N-(2-methylpropyl)propanamide
CID 51159054

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-3-methyl-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-(hydroxymethyl)-3-methyl-N-(2-methylpropyl)benzenesulfonamide (CID 112737375) is 4-(hydroxymethyl)-3-methyl-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-(hydroxymethyl)-3-methyl-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-(hydroxymethyl)-3-methyl-N-(2-methylpropyl)benzenesulfonamide is Cc1cc(S(=O)(=O)NCC(C)C)ccc1CO.
What is the InChIKey of 4-(hydroxymethyl)-3-methyl-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is XIOAOKFJHIRUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-9(2)7-13-17(15,16)12-5-4-11(8-14)10(3)6-12/h4-6,9,13-14H,7-8H2,1-3H3.
What are the key properties of 4-(hydroxymethyl)-3-methyl-N-(2-methylpropyl)benzenesulfonamide?
4-(hydroxymethyl)-3-methyl-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 257.35 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-methyl-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 112737375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).