1-[4-[butyl(methyl)sulfamoyl]phenyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea

C20H27N3O4S — CID 47081340

IUPAC1-[4-[butyl(methyl)sulfamoyl]phenyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
SMILESCCCCN(C)S(=O)(=O)c1ccc(NC(=O)NCc2ccccc2CO)cc1
InChIInChI=1S/C20H27N3O4S/c1-3-4-13-23(2)28(26,27)19-11-9-18(10-12-19)22-20(25)21-14-16-7-5-6-8-17(16)15-24/h5-12,24H,3-4,13-15H2,1-2H3,(H2,21,22,25)
InChIKeyZNZUAGIPGVYBDF-UHFFFAOYSA-N
MW405.52 g/mol
LogP2.92
Rot. Bonds9

About 1-[4-[butyl(methyl)sulfamoyl]phenyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea

1-[4-[butyl(methyl)sulfamoyl]phenyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea (PubChem CID 47081340) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-[4-[butyl(methyl)sulfamoyl]phenyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[4-[butyl(methyl)sulfamoyl]phenyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
PubChem CID47081340
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name1-[4-[butyl(methyl)sulfamoyl]phenyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
SMILESCCCCN(C)S(=O)(=O)c1ccc(NC(=O)NCc2ccccc2CO)cc1
InChIInChI=1S/C20H27N3O4S/c1-3-4-13-23(2)28(26,27)19-11-9-18(10-12-19)22-20(25)21-14-16-7-5-6-8-17(16)15-24/h5-12,24H,3-4,13-15H2,1-2H3,(H2,21,22,25)
InChIKeyZNZUAGIPGVYBDF-UHFFFAOYSA-N
XLogP2.92
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[butyl(methyl)sulfamoyl]phenyl]-2-(2-fluorophenyl)acetamide
CID 7733392
N-[4-[butyl(methyl)sulfamoyl]phenyl]-3-methylbenzamide
CID 7948731
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(4-sulfamoylphenyl)urea
CID 27869210
N-[4-[butyl(methyl)sulfamoyl]phenyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide
CID 43004758
1-[4-[methyl-[(2-methylphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222524
(2S,3S)-N-[4-[butyl(methyl)sulfamoyl]phenyl]-2-(carbamoylamino)-3-methylpentanamide
CID 9223897
(3R)-N-[4-[butyl(methyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7733395
3-[butyl(methyl)sulfamoyl]-N-[(2-chlorophenyl)methyl]benzamide
CID 109064739
N-[4-[butyl(methyl)sulfamoyl]phenyl]-3-(2-methylphenoxy)propanamide
CID 9218220
N-[4-[butyl(methyl)sulfamoyl]phenyl]-1H-indole-2-carboxamide
CID 9223899
N-[4-[butyl(methyl)sulfamoyl]phenyl]-2-(2-fluorophenoxy)acetamide
CID 7948733
1-[(2-chlorophenyl)methyl]-3-(4-ethylsulfonylphenyl)urea
CID 47033294

Frequently Asked Questions

What is the IUPAC name of 1-[4-[butyl(methyl)sulfamoyl]phenyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea?
The IUPAC name of 1-[4-[butyl(methyl)sulfamoyl]phenyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea (CID 47081340) is 1-[4-[butyl(methyl)sulfamoyl]phenyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[4-[butyl(methyl)sulfamoyl]phenyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[4-[butyl(methyl)sulfamoyl]phenyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea is CCCCN(C)S(=O)(=O)c1ccc(NC(=O)NCc2ccccc2CO)cc1.
What is the InChIKey of 1-[4-[butyl(methyl)sulfamoyl]phenyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea?
The InChIKey is ZNZUAGIPGVYBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-3-4-13-23(2)28(26,27)19-11-9-18(10-12-19)22-20(25)21-14-16-7-5-6-8-17(16)15-24/h5-12,24H,3-4,13-15H2,1-2H3,(H2,21,22,25).
What are the key properties of 1-[4-[butyl(methyl)sulfamoyl]phenyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea?
1-[4-[butyl(methyl)sulfamoyl]phenyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea has a molecular weight of 405.52 g/mol, XLogP of 2.92, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[butyl(methyl)sulfamoyl]phenyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea is sourced from PubChem (CID 47081340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).