1-(4-chloro-2-hydroxy-3-piperidin-1-ylsulfonylphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea

C18H24ClN3O4S — CID 118554793

IUPAC1-(4-chloro-2-hydroxy-3-piperidin-1-ylsulfonylphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
SMILESCC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1O
InChIInChI=1S/C18H24ClN3O4S/c1-12-6-5-7-14(12)20-18(24)21-15-9-8-13(19)17(16(15)23)27(25,26)22-10-3-2-4-11-22/h6,8-9,14,23H,2-5,7,10-11H2,1H3,(H2,20,21,24)/t14-/m1/s1
InChIKeyFCOFXUUXQKKUOW-CQSZACIVSA-N
MW413.93 g/mol
LogP3.45
Rot. Bonds4

About 1-(4-chloro-2-hydroxy-3-piperidin-1-ylsulfonylphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea

1-(4-chloro-2-hydroxy-3-piperidin-1-ylsulfonylphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (PubChem CID 118554793) has the molecular formula C18H24ClN3O4S and a molecular weight of 413.93 g/mol. Its IUPAC name is 1-(4-chloro-2-hydroxy-3-piperidin-1-ylsulfonylphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-hydroxy-3-piperidin-1-ylsulfonylphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
PubChem CID118554793
Molecular FormulaC18H24ClN3O4S
Molecular Weight413.93 g/mol
Exact Mass413.12
IUPAC Name1-(4-chloro-2-hydroxy-3-piperidin-1-ylsulfonylphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
SMILESCC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1O
InChIInChI=1S/C18H24ClN3O4S/c1-12-6-5-7-14(12)20-18(24)21-15-9-8-13(19)17(16(15)23)27(25,26)22-10-3-2-4-11-22/h6,8-9,14,23H,2-5,7,10-11H2,1H3,(H2,20,21,24)/t14-/m1/s1
InChIKeyFCOFXUUXQKKUOW-CQSZACIVSA-N
XLogP3.45
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 53.45
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

1-[4-chloro-2-hydroxy-3-(3-hydroxycyclobutyl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 144967279
1-[4-chloro-2-hydroxy-3-(3-methyloxolan-3-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118540528
1-[4-chloro-3-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118554753
1-[4-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea
CID 123888434
1-[4-chloro-3-[3-(difluoromethyl)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea
CID 123246393
6-chloro-2-hydroxy-3-[[(1R)-2-methylcyclopent-2-en-1-yl]carbamoylamino]benzenesulfinic acid
CID 130199792
1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-2-hydroxy-3-(3-pyrrolidin-1-ylcyclobutyl)sulfonylphenyl]urea
CID 129316070
1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-2-hydroxy-3-(oxan-4-ylsulfonyl)phenyl]urea
CID 118554756
1-(4-chloro-2-hydroxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-(2-methylcyclopent-2-en-1-yl)propan-2-one
CID 147729484
1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-3-(1-ethoxy-2-methylpropan-2-yl)sulfonyl-2-hydroxyphenyl]urea
CID 129315986
1-[4-chloro-2-hydroxy-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-(2-chlorophenyl)urea
CID 57264361
1-[4-chloro-2-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-3-(2,3-dichlorophenyl)urea
CID 11627659

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-hydroxy-3-piperidin-1-ylsulfonylphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The IUPAC name of 1-(4-chloro-2-hydroxy-3-piperidin-1-ylsulfonylphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (CID 118554793) is 1-(4-chloro-2-hydroxy-3-piperidin-1-ylsulfonylphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-(4-chloro-2-hydroxy-3-piperidin-1-ylsulfonylphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-(4-chloro-2-hydroxy-3-piperidin-1-ylsulfonylphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea is CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1O.
What is the InChIKey of 1-(4-chloro-2-hydroxy-3-piperidin-1-ylsulfonylphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The InChIKey is FCOFXUUXQKKUOW-CQSZACIVSA-N. The full InChI is InChI=1S/C18H24ClN3O4S/c1-12-6-5-7-14(12)20-18(24)21-15-9-8-13(19)17(16(15)23)27(25,26)22-10-3-2-4-11-22/h6,8-9,14,23H,2-5,7,10-11H2,1H3,(H2,20,21,24)/t14-/m1/s1.
What are the key properties of 1-(4-chloro-2-hydroxy-3-piperidin-1-ylsulfonylphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
1-(4-chloro-2-hydroxy-3-piperidin-1-ylsulfonylphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea has a molecular weight of 413.93 g/mol, XLogP of 3.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-hydroxy-3-piperidin-1-ylsulfonylphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea is sourced from PubChem (CID 118554793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).