1-[4-(dimethylsulfamoyl)phenyl]-3-(4-hydroxybutan-2-yl)urea

C13H21N3O4S — CID 146089010

IUPAC1-[4-(dimethylsulfamoyl)phenyl]-3-(4-hydroxybutan-2-yl)urea
SMILESCC(CCO)NC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C13H21N3O4S/c1-10(8-9-17)14-13(18)15-11-4-6-12(7-5-11)21(19,20)16(2)3/h4-7,10,17H,8-9H2,1-3H3,(H2,14,15,18)
InChIKeyOQAQPZZCKYAENH-UHFFFAOYSA-N
MW315.40 g/mol
LogP0.83
Rot. Bonds6

About 1-[4-(dimethylsulfamoyl)phenyl]-3-(4-hydroxybutan-2-yl)urea

1-[4-(dimethylsulfamoyl)phenyl]-3-(4-hydroxybutan-2-yl)urea (PubChem CID 146089010) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-[4-(dimethylsulfamoyl)phenyl]-3-(4-hydroxybutan-2-yl)urea.

Molecular Properties

Compound Name1-[4-(dimethylsulfamoyl)phenyl]-3-(4-hydroxybutan-2-yl)urea
PubChem CID146089010
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name1-[4-(dimethylsulfamoyl)phenyl]-3-(4-hydroxybutan-2-yl)urea
SMILESCC(CCO)NC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C13H21N3O4S/c1-10(8-9-17)14-13(18)15-11-4-6-12(7-5-11)21(19,20)16(2)3/h4-7,10,17H,8-9H2,1-3H3,(H2,14,15,18)
InChIKeyOQAQPZZCKYAENH-UHFFFAOYSA-N
XLogP0.83
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-hydroxybutan-2-yl)-3-phenylurea
CID 78998445
1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[methyl(prop-2-enyl)sulfamoyl]phenyl]urea
CID 94756092
1-(4-tert-butylphenyl)-3-[(2S)-4-hydroxybutan-2-yl]urea
CID 86702389
4-[(4-hydroxy-2-methylbutyl)amino]-N,N-dimethylbenzenesulfonamide
CID 66107751
3-[4-(dimethylsulfamoyl)anilino]butanoic acid
CID 43453879
N-[4-(dimethylsulfamoyl)phenyl]-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 9049481
1-(4-tert-butylsulfanylphenyl)-3-[(2R)-4-hydroxybutan-2-yl]urea
CID 95774131
4-(dimethylsulfamoyl)-N-(1-hydroxypropan-2-yl)benzamide
CID 43418837
2-(aminomethyl)-N-[4-(dimethylsulfamoyl)phenyl]-3-methylbutanamide
CID 65226088
(2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)carbamoylamino]butanoic acid
CID 107825809
4-(2-hydroxyethylamino)-N,N-dimethylbenzenesulfonamide
CID 43453910
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(4-methylsulfonylphenyl)urea
CID 47038984

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylsulfamoyl)phenyl]-3-(4-hydroxybutan-2-yl)urea?
The IUPAC name of 1-[4-(dimethylsulfamoyl)phenyl]-3-(4-hydroxybutan-2-yl)urea (CID 146089010) is 1-[4-(dimethylsulfamoyl)phenyl]-3-(4-hydroxybutan-2-yl)urea.
What is the SMILES notation for 1-[4-(dimethylsulfamoyl)phenyl]-3-(4-hydroxybutan-2-yl)urea?
The canonical SMILES for 1-[4-(dimethylsulfamoyl)phenyl]-3-(4-hydroxybutan-2-yl)urea is CC(CCO)NC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 1-[4-(dimethylsulfamoyl)phenyl]-3-(4-hydroxybutan-2-yl)urea?
The InChIKey is OQAQPZZCKYAENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-10(8-9-17)14-13(18)15-11-4-6-12(7-5-11)21(19,20)16(2)3/h4-7,10,17H,8-9H2,1-3H3,(H2,14,15,18).
What are the key properties of 1-[4-(dimethylsulfamoyl)phenyl]-3-(4-hydroxybutan-2-yl)urea?
1-[4-(dimethylsulfamoyl)phenyl]-3-(4-hydroxybutan-2-yl)urea has a molecular weight of 315.40 g/mol, XLogP of 0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylsulfamoyl)phenyl]-3-(4-hydroxybutan-2-yl)urea is sourced from PubChem (CID 146089010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).