1-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea

C15H17ClF2N2O4S — CID 118540730

IUPAC1-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
SMILESCC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)(F)F)c1O
InChIInChI=1S/C15H17ClF2N2O4S/c1-8-4-3-5-10(8)19-14(22)20-11-7-6-9(16)13(12(11)21)25(23,24)15(2,17)18/h4,6-7,10,21H,3,5H2,1-2H3,(H2,19,20,22)/t10-/m1/s1
InChIKeyYBYYXPLVAYECOJ-SNVBAGLBSA-N
MW394.83 g/mol
LogP3.66
Rot. Bonds4

About 1-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea

1-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (PubChem CID 118540730) has the molecular formula C15H17ClF2N2O4S and a molecular weight of 394.83 g/mol. Its IUPAC name is 1-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
PubChem CID118540730
Molecular FormulaC15H17ClF2N2O4S
Molecular Weight394.83 g/mol
Exact Mass394.06
IUPAC Name1-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
SMILESCC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)(F)F)c1O
InChIInChI=1S/C15H17ClF2N2O4S/c1-8-4-3-5-10(8)19-14(22)20-11-7-6-9(16)13(12(11)21)25(23,24)15(2,17)18/h4,6-7,10,21H,3,5H2,1-2H3,(H2,19,20,22)/t10-/m1/s1
InChIKeyYBYYXPLVAYECOJ-SNVBAGLBSA-N
XLogP3.66
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.83
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Danirixin
CID 24780598
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-3-cyclopentylsulfonyl-2-hydroxyphenyl)-3-(2-chloro-3-fluorophenyl)urea
CID 58180205
Cxcr2-IN-2
CID 100951623
1-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118540482
(R,R)-Cxcr2-IN-2
CID 118540525
1-[4-chloro-3-[3-(dimethylamino)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118540567
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-2-hydroxy-3-[2-(oxan-4-yl)propan-2-ylsulfonyl]phenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118554742
1-[4-chloro-2-hydroxy-3-[2-(oxetan-3-yl)propan-2-ylsulfonyl]phenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118554743
1-[4-chloro-3-(3-fluorooxolan-3-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118554754

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The IUPAC name of 1-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (CID 118540730) is 1-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea is CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)(F)F)c1O.
What is the InChIKey of 1-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The InChIKey is YBYYXPLVAYECOJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H17ClF2N2O4S/c1-8-4-3-5-10(8)19-14(22)20-11-7-6-9(16)13(12(11)21)25(23,24)15(2,17)18/h4,6-7,10,21H,3,5H2,1-2H3,(H2,19,20,22)/t10-/m1/s1.
What are the key properties of 1-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
1-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea has a molecular weight of 394.83 g/mol, XLogP of 3.66, 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-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea is sourced from PubChem (CID 118540730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).