1-(4-chloro-2-hydroxy-3-sulfamoylphenyl)-3-(oxan-2-yl)urea

C12H16ClN3O5S — CID 10269300

IUPAC1-(4-chloro-2-hydroxy-3-sulfamoylphenyl)-3-(oxan-2-yl)urea
SMILESNS(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCCCO2)c1O
InChIInChI=1S/C12H16ClN3O5S/c13-7-4-5-8(10(17)11(7)22(14,19)20)15-12(18)16-9-3-1-2-6-21-9/h4-5,9,17H,1-3,6H2,(H2,14,19,20)(H2,15,16,18)
InChIKeyVAJDPANPZHGXTF-UHFFFAOYSA-N
MW349.80 g/mol
LogP1.34
Rot. Bonds3

About 1-(4-chloro-2-hydroxy-3-sulfamoylphenyl)-3-(oxan-2-yl)urea

1-(4-chloro-2-hydroxy-3-sulfamoylphenyl)-3-(oxan-2-yl)urea (PubChem CID 10269300) has the molecular formula C12H16ClN3O5S and a molecular weight of 349.80 g/mol. Its IUPAC name is 1-(4-chloro-2-hydroxy-3-sulfamoylphenyl)-3-(oxan-2-yl)urea.

Molecular Properties

Compound Name1-(4-chloro-2-hydroxy-3-sulfamoylphenyl)-3-(oxan-2-yl)urea
PubChem CID10269300
Molecular FormulaC12H16ClN3O5S
Molecular Weight349.80 g/mol
Exact Mass349.05
IUPAC Name1-(4-chloro-2-hydroxy-3-sulfamoylphenyl)-3-(oxan-2-yl)urea
SMILESNS(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCCCO2)c1O
InChIInChI=1S/C12H16ClN3O5S/c13-7-4-5-8(10(17)11(7)22(14,19)20)15-12(18)16-9-3-1-2-6-21-9/h4-5,9,17H,1-3,6H2,(H2,14,19,20)(H2,15,16,18)
InChIKeyVAJDPANPZHGXTF-UHFFFAOYSA-N
XLogP1.34
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-2-hydroxy-3-(oxan-4-ylsulfonyl)phenyl]urea
CID 118554756
1-(4-chlorophenyl)-3-(oxolan-2-yl)urea
CID 110706711
1-(3-bromophenyl)-3-(4-chloro-2-hydroxy-3-sulfamoylphenyl)urea
CID 70154985
1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea
CID 155249041
1-[4-chloro-3-(cyclopentylsulfamoyl)-2-hydroxyphenyl]-3-(2,3-dichlorophenyl)urea
CID 18373567
1-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylphenyl)-3-(2-methylcyclopent-2-en-1-yl)urea
CID 118554797
1-[3-(2-aminoethylsulfonyl)-4-chloro-2-hydroxyphenyl]-3-(4,5,6,7-tetrahydro-1-benzofuran-7-yl)urea
CID 155248984
1-(4-chloro-3-ethylsulfonyl-2-hydroxyphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea
CID 155249112
1-(2,5-dimethylphenyl)-3-(oxolan-2-yl)urea
CID 110706691
1-naphthalen-1-yl-3-(oxolan-2-yl)urea
CID 108887867
1-(4-chloro-2-hydroxy-3-piperidin-1-ylsulfonylphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118554793
1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]urea
CID 123701572

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-hydroxy-3-sulfamoylphenyl)-3-(oxan-2-yl)urea?
The IUPAC name of 1-(4-chloro-2-hydroxy-3-sulfamoylphenyl)-3-(oxan-2-yl)urea (CID 10269300) is 1-(4-chloro-2-hydroxy-3-sulfamoylphenyl)-3-(oxan-2-yl)urea.
What is the SMILES notation for 1-(4-chloro-2-hydroxy-3-sulfamoylphenyl)-3-(oxan-2-yl)urea?
The canonical SMILES for 1-(4-chloro-2-hydroxy-3-sulfamoylphenyl)-3-(oxan-2-yl)urea is NS(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCCCO2)c1O.
What is the InChIKey of 1-(4-chloro-2-hydroxy-3-sulfamoylphenyl)-3-(oxan-2-yl)urea?
The InChIKey is VAJDPANPZHGXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O5S/c13-7-4-5-8(10(17)11(7)22(14,19)20)15-12(18)16-9-3-1-2-6-21-9/h4-5,9,17H,1-3,6H2,(H2,14,19,20)(H2,15,16,18).
What are the key properties of 1-(4-chloro-2-hydroxy-3-sulfamoylphenyl)-3-(oxan-2-yl)urea?
1-(4-chloro-2-hydroxy-3-sulfamoylphenyl)-3-(oxan-2-yl)urea has a molecular weight of 349.80 g/mol, XLogP of 1.34, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-hydroxy-3-sulfamoylphenyl)-3-(oxan-2-yl)urea is sourced from PubChem (CID 10269300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).