1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-2-hydroxy-3-(oxan-4-ylsulfonyl)phenyl]urea

C17H20Cl2N2O5S — CID 118554756

IUPAC1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-2-hydroxy-3-(oxan-4-ylsulfonyl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)C2CCOCC2)c1O)NC1CCC=C1Cl
InChIInChI=1S/C17H20Cl2N2O5S/c18-11-2-1-3-13(11)20-17(23)21-14-5-4-12(19)16(15(14)22)27(24,25)10-6-8-26-9-7-10/h2,4-5,10,13,22H,1,3,6-9H2,(H2,20,21,23)
InChIKeyHCTDBHXSZBTOCN-UHFFFAOYSA-N
MW435.33 g/mol
LogP3.40
Rot. Bonds4

About 1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-2-hydroxy-3-(oxan-4-ylsulfonyl)phenyl]urea

1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-2-hydroxy-3-(oxan-4-ylsulfonyl)phenyl]urea (PubChem CID 118554756) has the molecular formula C17H20Cl2N2O5S and a molecular weight of 435.33 g/mol. Its IUPAC name is 1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-2-hydroxy-3-(oxan-4-ylsulfonyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-2-hydroxy-3-(oxan-4-ylsulfonyl)phenyl]urea
PubChem CID118554756
Molecular FormulaC17H20Cl2N2O5S
Molecular Weight435.33 g/mol
Exact Mass434.05
IUPAC Name1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-2-hydroxy-3-(oxan-4-ylsulfonyl)phenyl]urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)C2CCOCC2)c1O)NC1CCC=C1Cl
InChIInChI=1S/C17H20Cl2N2O5S/c18-11-2-1-3-13(11)20-17(23)21-14-5-4-12(19)16(15(14)22)27(24,25)10-6-8-26-9-7-10/h2,4-5,10,13,22H,1,3,6-9H2,(H2,20,21,23)
InChIKeyHCTDBHXSZBTOCN-UHFFFAOYSA-N
XLogP3.40
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-3-(1,1-difluoroethylsulfonyl)-2-hydroxyphenyl]urea
CID 123701572
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-morpholin-4-ylsulfonylphenyl)-3-(2-methylcyclopent-2-en-1-yl)urea
CID 118554797
1-[4-chloro-3-[3-(difluoromethyl)cyclobutyl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea
CID 123246393
1-(4-chloro-3-cyclopropylsulfonyl-2-hydroxyphenyl)-3-[(7S)-4,5,6,7-tetrahydro-1-benzofuran-7-yl]urea
CID 155249041
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-(2,2-difluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea
CID 123888434
1-(3-tert-butylsulfonyl-4-cyano-2-hydroxyphenyl)-3-[(1R)-2-chlorocyclopent-2-en-1-yl]urea
CID 129315963
1-(4-chloro-2-hydroxy-3-piperidin-1-ylsulfonylphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118554793
6-amino-3-chloro-2-(oxan-4-ylsulfonyl)phenol
CID 123742707
1-[(2-chlorocyclopent-2-en-1-yl)methyl]-3-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]urea
CID 123799150

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-2-hydroxy-3-(oxan-4-ylsulfonyl)phenyl]urea?
The IUPAC name of 1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-2-hydroxy-3-(oxan-4-ylsulfonyl)phenyl]urea (CID 118554756) is 1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-2-hydroxy-3-(oxan-4-ylsulfonyl)phenyl]urea.
What is the SMILES notation for 1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-2-hydroxy-3-(oxan-4-ylsulfonyl)phenyl]urea?
The canonical SMILES for 1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-2-hydroxy-3-(oxan-4-ylsulfonyl)phenyl]urea is O=C(Nc1ccc(Cl)c(S(=O)(=O)C2CCOCC2)c1O)NC1CCC=C1Cl.
What is the InChIKey of 1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-2-hydroxy-3-(oxan-4-ylsulfonyl)phenyl]urea?
The InChIKey is HCTDBHXSZBTOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N2O5S/c18-11-2-1-3-13(11)20-17(23)21-14-5-4-12(19)16(15(14)22)27(24,25)10-6-8-26-9-7-10/h2,4-5,10,13,22H,1,3,6-9H2,(H2,20,21,23).
What are the key properties of 1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-2-hydroxy-3-(oxan-4-ylsulfonyl)phenyl]urea?
1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-2-hydroxy-3-(oxan-4-ylsulfonyl)phenyl]urea has a molecular weight of 435.33 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorocyclopent-2-en-1-yl)-3-[4-chloro-2-hydroxy-3-(oxan-4-ylsulfonyl)phenyl]urea is sourced from PubChem (CID 118554756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).