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

C17H20ClFN2O5S — CID 118554754

IUPAC1-[4-chloro-3-(3-fluorooxolan-3-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
SMILESCC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2(F)CCOC2)c1O
InChIInChI=1S/C17H20ClFN2O5S/c1-10-3-2-4-12(10)20-16(23)21-13-6-5-11(18)15(14(13)22)27(24,25)17(19)7-8-26-9-17/h3,5-6,12,22H,2,4,7-9H2,1H3,(H2,20,21,23)/t12-,17?/m1/s1
InChIKeyWHTWWZZWNMSJMC-MTATWXBHSA-N
MW418.87 g/mol
LogP3.14
Rot. Bonds4

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

1-[4-chloro-3-(3-fluorooxolan-3-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (PubChem CID 118554754) has the molecular formula C17H20ClFN2O5S and a molecular weight of 418.87 g/mol. Its IUPAC name is 1-[4-chloro-3-(3-fluorooxolan-3-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(3-fluorooxolan-3-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
PubChem CID118554754
Molecular FormulaC17H20ClFN2O5S
Molecular Weight418.87 g/mol
Exact Mass418.08
IUPAC Name1-[4-chloro-3-(3-fluorooxolan-3-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
SMILESCC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2(F)CCOC2)c1O
InChIInChI=1S/C17H20ClFN2O5S/c1-10-3-2-4-12(10)20-16(23)21-13-6-5-11(18)15(14(13)22)27(24,25)17(19)7-8-26-9-17/h3,5-6,12,22H,2,4,7-9H2,1H3,(H2,20,21,23)/t12-,17?/m1/s1
InChIKeyWHTWWZZWNMSJMC-MTATWXBHSA-N
XLogP3.14
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.87
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-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-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-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-[1-(2-fluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118554787
1-[4-chloro-2-hydroxy-3-(4-methyloxan-4-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118554794

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(3-fluorooxolan-3-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The IUPAC name of 1-[4-chloro-3-(3-fluorooxolan-3-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (CID 118554754) is 1-[4-chloro-3-(3-fluorooxolan-3-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-[4-chloro-3-(3-fluorooxolan-3-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-[4-chloro-3-(3-fluorooxolan-3-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea is CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2(F)CCOC2)c1O.
What is the InChIKey of 1-[4-chloro-3-(3-fluorooxolan-3-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The InChIKey is WHTWWZZWNMSJMC-MTATWXBHSA-N. The full InChI is InChI=1S/C17H20ClFN2O5S/c1-10-3-2-4-12(10)20-16(23)21-13-6-5-11(18)15(14(13)22)27(24,25)17(19)7-8-26-9-17/h3,5-6,12,22H,2,4,7-9H2,1H3,(H2,20,21,23)/t12-,17?/m1/s1.
What are the key properties of 1-[4-chloro-3-(3-fluorooxolan-3-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
1-[4-chloro-3-(3-fluorooxolan-3-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea has a molecular weight of 418.87 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(3-fluorooxolan-3-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea is sourced from PubChem (CID 118554754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).