1-[4-chloro-2-hydroxy-3-(1-pyridin-2-ylethylsulfonyl)phenyl]-3-(2-methylcyclopent-2-en-1-yl)urea

C20H22ClN3O4S — CID 123814705

IUPAC1-[4-chloro-2-hydroxy-3-(1-pyridin-2-ylethylsulfonyl)phenyl]-3-(2-methylcyclopent-2-en-1-yl)urea
SMILESCC1=CCCC1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)c2ccccn2)c1O
InChIInChI=1S/C20H22ClN3O4S/c1-12-6-5-8-15(12)23-20(26)24-17-10-9-14(21)19(18(17)25)29(27,28)13(2)16-7-3-4-11-22-16/h3-4,6-7,9-11,13,15,25H,5,8H2,1-2H3,(H2,23,24,26)
InChIKeyZSEIQBIEPZNMSE-UHFFFAOYSA-N
MW435.93 g/mol
LogP4.21
Rot. Bonds5

About 1-[4-chloro-2-hydroxy-3-(1-pyridin-2-ylethylsulfonyl)phenyl]-3-(2-methylcyclopent-2-en-1-yl)urea

1-[4-chloro-2-hydroxy-3-(1-pyridin-2-ylethylsulfonyl)phenyl]-3-(2-methylcyclopent-2-en-1-yl)urea (PubChem CID 123814705) has the molecular formula C20H22ClN3O4S and a molecular weight of 435.93 g/mol. Its IUPAC name is 1-[4-chloro-2-hydroxy-3-(1-pyridin-2-ylethylsulfonyl)phenyl]-3-(2-methylcyclopent-2-en-1-yl)urea.

Molecular Properties

Compound Name1-[4-chloro-2-hydroxy-3-(1-pyridin-2-ylethylsulfonyl)phenyl]-3-(2-methylcyclopent-2-en-1-yl)urea
PubChem CID123814705
Molecular FormulaC20H22ClN3O4S
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC Name1-[4-chloro-2-hydroxy-3-(1-pyridin-2-ylethylsulfonyl)phenyl]-3-(2-methylcyclopent-2-en-1-yl)urea
SMILESCC1=CCCC1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)c2ccccn2)c1O
InChIInChI=1S/C20H22ClN3O4S/c1-12-6-5-8-15(12)23-20(26)24-17-10-9-14(21)19(18(17)25)29(27,28)13(2)16-7-3-4-11-22-16/h3-4,6-7,9-11,13,15,25H,5,8H2,1-2H3,(H2,23,24,26)
InChIKeyZSEIQBIEPZNMSE-UHFFFAOYSA-N
XLogP4.21
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 54.21
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

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-piperidin-1-ylsulfonylphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118554793
1-[4-chloro-3-[3-(difluoromethyl)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea
CID 123246393
1-(4-chloro-2-hydroxy-3-morpholin-4-ylsulfonylphenyl)-3-(2-methylcyclopent-2-en-1-yl)urea
CID 118554797
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-(1-cyclobutyl-4-fluoropiperidin-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118554753
6-chloro-2-hydroxy-3-[[(1R)-2-methylcyclopent-2-en-1-yl]carbamoylamino]benzenesulfinic acid
CID 130199792
1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]urea
CID 123701572
1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-2-hydroxy-3-(oxan-4-ylsulfonyl)phenyl]urea
CID 118554756
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-cyano-2-hydroxy-3-(1,1,1-trifluoro-2-methylpropan-2-yl)sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 129316015
1-(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)-3-[(1R)-2-chlorocyclopent-2-en-1-yl]urea
CID 129315963

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-hydroxy-3-(1-pyridin-2-ylethylsulfonyl)phenyl]-3-(2-methylcyclopent-2-en-1-yl)urea?
The IUPAC name of 1-[4-chloro-2-hydroxy-3-(1-pyridin-2-ylethylsulfonyl)phenyl]-3-(2-methylcyclopent-2-en-1-yl)urea (CID 123814705) is 1-[4-chloro-2-hydroxy-3-(1-pyridin-2-ylethylsulfonyl)phenyl]-3-(2-methylcyclopent-2-en-1-yl)urea.
What is the SMILES notation for 1-[4-chloro-2-hydroxy-3-(1-pyridin-2-ylethylsulfonyl)phenyl]-3-(2-methylcyclopent-2-en-1-yl)urea?
The canonical SMILES for 1-[4-chloro-2-hydroxy-3-(1-pyridin-2-ylethylsulfonyl)phenyl]-3-(2-methylcyclopent-2-en-1-yl)urea is CC1=CCCC1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C(C)c2ccccn2)c1O.
What is the InChIKey of 1-[4-chloro-2-hydroxy-3-(1-pyridin-2-ylethylsulfonyl)phenyl]-3-(2-methylcyclopent-2-en-1-yl)urea?
The InChIKey is ZSEIQBIEPZNMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4S/c1-12-6-5-8-15(12)23-20(26)24-17-10-9-14(21)19(18(17)25)29(27,28)13(2)16-7-3-4-11-22-16/h3-4,6-7,9-11,13,15,25H,5,8H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-[4-chloro-2-hydroxy-3-(1-pyridin-2-ylethylsulfonyl)phenyl]-3-(2-methylcyclopent-2-en-1-yl)urea?
1-[4-chloro-2-hydroxy-3-(1-pyridin-2-ylethylsulfonyl)phenyl]-3-(2-methylcyclopent-2-en-1-yl)urea has a molecular weight of 435.93 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-hydroxy-3-(1-pyridin-2-ylethylsulfonyl)phenyl]-3-(2-methylcyclopent-2-en-1-yl)urea is sourced from PubChem (CID 123814705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).