1-[4-(hydroxymethyl)phenyl]sulfonyl-3-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea

C12H18N2O4S — CID 45039534

IUPAC1-[4-(hydroxymethyl)phenyl]sulfonyl-3-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])NC(=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)/i1D3,2D2,3D2,8D2
InChIKeySJRHYONYKZIRPM-WRMMWXQOSA-N
MW295.41 g/mol
LogP0.97
Rot. Bonds7

About 1-[4-(hydroxymethyl)phenyl]sulfonyl-3-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea

1-[4-(hydroxymethyl)phenyl]sulfonyl-3-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea (PubChem CID 45039534) has the molecular formula C12H18N2O4S and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)phenyl]sulfonyl-3-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)phenyl]sulfonyl-3-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea
PubChem CID45039534
Molecular FormulaC12H18N2O4S
Molecular Weight295.41 g/mol
Exact Mass295.16
IUPAC Name1-[4-(hydroxymethyl)phenyl]sulfonyl-3-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])NC(=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)/i1D3,2D2,3D2,8D2
InChIKeySJRHYONYKZIRPM-WRMMWXQOSA-N
XLogP0.97
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Hydroxytolbutamide
CID 3656
Hydroxyhexamide
CID 18497
Carboxytolbutamide
CID 159651
N-(2-Amino-acetyl)-4-hydroxymethyl-benzenesulfonamide
CID 44347728
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
[(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-[4-(hydroxymethyl)phenyl]sulfonyl-3-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea?
The IUPAC name of 1-[4-(hydroxymethyl)phenyl]sulfonyl-3-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea (CID 45039534) is 1-[4-(hydroxymethyl)phenyl]sulfonyl-3-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea.
What is the SMILES notation for 1-[4-(hydroxymethyl)phenyl]sulfonyl-3-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea?
The canonical SMILES for 1-[4-(hydroxymethyl)phenyl]sulfonyl-3-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])NC(=O)NS(=O)(=O)c1ccc(CO)cc1.
What is the InChIKey of 1-[4-(hydroxymethyl)phenyl]sulfonyl-3-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea?
The InChIKey is SJRHYONYKZIRPM-WRMMWXQOSA-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)/i1D3,2D2,3D2,8D2.
What are the key properties of 1-[4-(hydroxymethyl)phenyl]sulfonyl-3-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea?
1-[4-(hydroxymethyl)phenyl]sulfonyl-3-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea has a molecular weight of 295.41 g/mol, XLogP of 0.97, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)phenyl]sulfonyl-3-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea is sourced from PubChem (CID 45039534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).