1-butyl-3-[4-(hydroxymethyl)phenyl]sulfonylurea

C12H18N2O4S — CID 3656

IUPAC1-butyl-3-[4-(hydroxymethyl)phenyl]sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(CO)cc1
InChIInChI=1S/C12H18N2O4S/c1-2-3-8-13-12(16)14-19(17,18)11-6-4-10(9-15)5-7-11/h4-7,15H,2-3,8-9H2,1H3,(H2,13,14,16)
InChIKeySJRHYONYKZIRPM-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.97
Rot. Bonds6

About 1-butyl-3-[4-(hydroxymethyl)phenyl]sulfonylurea

1-butyl-3-[4-(hydroxymethyl)phenyl]sulfonylurea (PubChem CID 3656) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 1-butyl-3-[4-(hydroxymethyl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-butyl-3-[4-(hydroxymethyl)phenyl]sulfonylurea
PubChem CID3656
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name1-butyl-3-[4-(hydroxymethyl)phenyl]sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(CO)cc1
InChIInChI=1S/C12H18N2O4S/c1-2-3-8-13-12(16)14-19(17,18)11-6-4-10(9-15)5-7-11/h4-7,15H,2-3,8-9H2,1H3,(H2,13,14,16)
InChIKeySJRHYONYKZIRPM-UHFFFAOYSA-N
XLogP0.97
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Hydroxyhexamide
CID 18497
Carboxytolbutamide
CID 159651
N-(2-Amino-acetyl)-4-hydroxymethyl-benzenesulfonamide
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2-Amino-N-[2-(4-hydroxymethyl-benzenesulfonylamino)-2-oxo-ethyl]-acetamide
CID 44347760
4-Hydroxymethyl-N-(2-methylamino-acetyl)-benzenesulfonamide
CID 44347924
1-(4-Hydroxycyclohexyl)-3-(4-methylphenyl)sulfonylurea
CID 14763045
Benzene, 1-(1-hydroxy-2-isopropylamino)ethyl-4-sulphamoyl-
CID 171384404
3-Butyl-1-(hydroxymethyl)-1-(4-methylphenyl)sulfonylurea
CID 53678734
4-(hydroxymethyl)-N,N-dipropylbenzenesulfonamide
CID 3027298
[3-Fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]urea
CID 19009639
Hydroxy Tolbutamide-d9
CID 45039534
[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]urea
CID 57221414

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-(hydroxymethyl)phenyl]sulfonylurea?
The IUPAC name of 1-butyl-3-[4-(hydroxymethyl)phenyl]sulfonylurea (CID 3656) is 1-butyl-3-[4-(hydroxymethyl)phenyl]sulfonylurea.
What is the SMILES notation for 1-butyl-3-[4-(hydroxymethyl)phenyl]sulfonylurea?
The canonical SMILES for 1-butyl-3-[4-(hydroxymethyl)phenyl]sulfonylurea is CCCCNC(=O)NS(=O)(=O)c1ccc(CO)cc1.
What is the InChIKey of 1-butyl-3-[4-(hydroxymethyl)phenyl]sulfonylurea?
The InChIKey is SJRHYONYKZIRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-2-3-8-13-12(16)14-19(17,18)11-6-4-10(9-15)5-7-11/h4-7,15H,2-3,8-9H2,1H3,(H2,13,14,16).
What are the key properties of 1-butyl-3-[4-(hydroxymethyl)phenyl]sulfonylurea?
1-butyl-3-[4-(hydroxymethyl)phenyl]sulfonylurea has a molecular weight of 286.35 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-(hydroxymethyl)phenyl]sulfonylurea is sourced from PubChem (CID 3656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).