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

C17H20Cl2FN3O4S — CID 118540373

IUPAC1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(4-fluoropiperidin-4-yl)sulfonyl-2-hydroxyphenyl]urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)C2(F)CCNCC2)c1O)N[C@@H]1CCC=C1Cl
InChIInChI=1S/C17H20Cl2FN3O4S/c18-10-2-1-3-12(10)22-16(25)23-13-5-4-11(19)15(14(13)24)28(26,27)17(20)6-8-21-9-7-17/h2,4-5,12,21,24H,1,3,6-9H2,(H2,22,23,25)/t12-/m1/s1
InChIKeyCCGXUKWMZFXJGO-GFCCVEGCSA-N
MW452.34 g/mol
LogP3.28
Rot. Bonds4

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

1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(4-fluoropiperidin-4-yl)sulfonyl-2-hydroxyphenyl]urea (PubChem CID 118540373) has the molecular formula C17H20Cl2FN3O4S and a molecular weight of 452.34 g/mol. Its IUPAC name is 1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(4-fluoropiperidin-4-yl)sulfonyl-2-hydroxyphenyl]urea.

Molecular Properties

Compound Name1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(4-fluoropiperidin-4-yl)sulfonyl-2-hydroxyphenyl]urea
PubChem CID118540373
Molecular FormulaC17H20Cl2FN3O4S
Molecular Weight452.34 g/mol
Exact Mass451.05
IUPAC Name1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(4-fluoropiperidin-4-yl)sulfonyl-2-hydroxyphenyl]urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)C2(F)CCNCC2)c1O)N[C@@H]1CCC=C1Cl
InChIInChI=1S/C17H20Cl2FN3O4S/c18-10-2-1-3-12(10)22-16(25)23-13-5-4-11(19)15(14(13)24)28(26,27)17(20)6-8-21-9-7-17/h2,4-5,12,21,24H,1,3,6-9H2,(H2,22,23,25)/t12-/m1/s1
InChIKeyCCGXUKWMZFXJGO-GFCCVEGCSA-N
XLogP3.28
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(4-fluoropiperidin-4-yl)sulfonyl-2-hydroxyphenyl]urea?
The IUPAC name of 1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(4-fluoropiperidin-4-yl)sulfonyl-2-hydroxyphenyl]urea (CID 118540373) is 1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(4-fluoropiperidin-4-yl)sulfonyl-2-hydroxyphenyl]urea.
What is the SMILES notation for 1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(4-fluoropiperidin-4-yl)sulfonyl-2-hydroxyphenyl]urea?
The canonical SMILES for 1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(4-fluoropiperidin-4-yl)sulfonyl-2-hydroxyphenyl]urea is O=C(Nc1ccc(Cl)c(S(=O)(=O)C2(F)CCNCC2)c1O)N[C@@H]1CCC=C1Cl.
What is the InChIKey of 1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(4-fluoropiperidin-4-yl)sulfonyl-2-hydroxyphenyl]urea?
The InChIKey is CCGXUKWMZFXJGO-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20Cl2FN3O4S/c18-10-2-1-3-12(10)22-16(25)23-13-5-4-11(19)15(14(13)24)28(26,27)17(20)6-8-21-9-7-17/h2,4-5,12,21,24H,1,3,6-9H2,(H2,22,23,25)/t12-/m1/s1.
What are the key properties of 1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(4-fluoropiperidin-4-yl)sulfonyl-2-hydroxyphenyl]urea?
1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(4-fluoropiperidin-4-yl)sulfonyl-2-hydroxyphenyl]urea has a molecular weight of 452.34 g/mol, XLogP of 3.28, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(4-fluoropiperidin-4-yl)sulfonyl-2-hydroxyphenyl]urea is sourced from PubChem (CID 118540373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).