1-(4-chloro-3-cyclopentylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea

C18H17Cl2FN2O4S — CID 58180205

IUPAC1-(4-chloro-3-cyclopentylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)C2CCCC2)c1O)Nc1cccc(F)c1Cl
InChIInChI=1S/C18H17Cl2FN2O4S/c19-11-8-9-14(16(24)17(11)28(26,27)10-4-1-2-5-10)23-18(25)22-13-7-3-6-12(21)15(13)20/h3,6-10,24H,1-2,4-5H2,(H2,22,23,25)
InChIKeyYIZKXDBXMQGWKD-UHFFFAOYSA-N
MW447.32 g/mol
LogP5.20
Rot. Bonds4

About 1-(4-chloro-3-cyclopentylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea

1-(4-chloro-3-cyclopentylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea (PubChem CID 58180205) has the molecular formula C18H17Cl2FN2O4S and a molecular weight of 447.32 g/mol. Its IUPAC name is 1-(4-chloro-3-cyclopentylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea.

Molecular Properties

Compound Name1-(4-chloro-3-cyclopentylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea
PubChem CID58180205
Molecular FormulaC18H17Cl2FN2O4S
Molecular Weight447.32 g/mol
Exact Mass446.03
IUPAC Name1-(4-chloro-3-cyclopentylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)C2CCCC2)c1O)Nc1cccc(F)c1Cl
InChIInChI=1S/C18H17Cl2FN2O4S/c19-11-8-9-14(16(24)17(11)28(26,27)10-4-1-2-5-10)23-18(25)22-13-7-3-6-12(21)15(13)20/h3,6-10,24H,1-2,4-5H2,(H2,22,23,25)
InChIKeyYIZKXDBXMQGWKD-UHFFFAOYSA-N
XLogP5.20
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.32
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Elubrixin
CID 10479502
Danirixin
CID 24780598
SB-332235
CID 9887803
1-(2-Chloro-3-fluorophenyl)-3-[4-chloro-2-hydroxy-3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea
CID 9956678
1-(4-Chloro-3-cyclobutylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea
CID 58180198
1-(4-Chloro-3-cyclohexylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea
CID 58180199
1-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118540482
1-[4-chloro-3-[3-(dimethylamino)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118540567
1-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118540730
1-[4-chloro-2-hydroxy-3-[(1R,3R)-3-hydroxycyclopentyl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118540867
1-[4-chloro-3-(3-fluorooxolan-3-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118554754
1-[4-chloro-3-[1-(2-fluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118554787

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-cyclopentylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea?
The IUPAC name of 1-(4-chloro-3-cyclopentylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea (CID 58180205) is 1-(4-chloro-3-cyclopentylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea.
What is the SMILES notation for 1-(4-chloro-3-cyclopentylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea?
The canonical SMILES for 1-(4-chloro-3-cyclopentylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea is O=C(Nc1ccc(Cl)c(S(=O)(=O)C2CCCC2)c1O)Nc1cccc(F)c1Cl.
What is the InChIKey of 1-(4-chloro-3-cyclopentylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea?
The InChIKey is YIZKXDBXMQGWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2FN2O4S/c19-11-8-9-14(16(24)17(11)28(26,27)10-4-1-2-5-10)23-18(25)22-13-7-3-6-12(21)15(13)20/h3,6-10,24H,1-2,4-5H2,(H2,22,23,25).
What are the key properties of 1-(4-chloro-3-cyclopentylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea?
1-(4-chloro-3-cyclopentylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea has a molecular weight of 447.32 g/mol, XLogP of 5.20, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-cyclopentylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea is sourced from PubChem (CID 58180205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).