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

C19H24Cl2FN3O4S — CID 118540547

IUPAC1-[(1S)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(1-ethyl-4-fluoropiperidin-4-yl)sulfonyl-2-hydroxyphenyl]urea
SMILESCCN1CCC(F)(S(=O)(=O)c2c(Cl)ccc(NC(=O)N[C@H]3CCC=C3Cl)c2O)CC1
InChIInChI=1S/C19H24Cl2FN3O4S/c1-2-25-10-8-19(22,9-11-25)30(28,29)17-13(21)6-7-15(16(17)26)24-18(27)23-14-5-3-4-12(14)20/h4,6-7,14,26H,2-3,5,8-11H2,1H3,(H2,23,24,27)/t14-/m0/s1
InChIKeyZGDLFWQIWYURFC-AWEZNQCLSA-N
MW480.39 g/mol
LogP4.01
Rot. Bonds5

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

1-[(1S)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(1-ethyl-4-fluoropiperidin-4-yl)sulfonyl-2-hydroxyphenyl]urea (PubChem CID 118540547) has the molecular formula C19H24Cl2FN3O4S and a molecular weight of 480.39 g/mol. Its IUPAC name is 1-[(1S)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(1-ethyl-4-fluoropiperidin-4-yl)sulfonyl-2-hydroxyphenyl]urea.

Molecular Properties

Compound Name1-[(1S)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(1-ethyl-4-fluoropiperidin-4-yl)sulfonyl-2-hydroxyphenyl]urea
PubChem CID118540547
Molecular FormulaC19H24Cl2FN3O4S
Molecular Weight480.39 g/mol
Exact Mass479.08
IUPAC Name1-[(1S)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(1-ethyl-4-fluoropiperidin-4-yl)sulfonyl-2-hydroxyphenyl]urea
SMILESCCN1CCC(F)(S(=O)(=O)c2c(Cl)ccc(NC(=O)N[C@H]3CCC=C3Cl)c2O)CC1
InChIInChI=1S/C19H24Cl2FN3O4S/c1-2-25-10-8-19(22,9-11-25)30(28,29)17-13(21)6-7-15(16(17)26)24-18(27)23-14-5-3-4-12(14)20/h4,6-7,14,26H,2-3,5,8-11H2,1H3,(H2,23,24,27)/t14-/m0/s1
InChIKeyZGDLFWQIWYURFC-AWEZNQCLSA-N
XLogP4.01
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 54.01
H-Bond Donors ≤ 53
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-[(1S)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(1-ethyl-4-fluoropiperidin-4-yl)sulfonyl-2-hydroxyphenyl]urea?
The IUPAC name of 1-[(1S)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(1-ethyl-4-fluoropiperidin-4-yl)sulfonyl-2-hydroxyphenyl]urea (CID 118540547) is 1-[(1S)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(1-ethyl-4-fluoropiperidin-4-yl)sulfonyl-2-hydroxyphenyl]urea.
What is the SMILES notation for 1-[(1S)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(1-ethyl-4-fluoropiperidin-4-yl)sulfonyl-2-hydroxyphenyl]urea?
The canonical SMILES for 1-[(1S)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(1-ethyl-4-fluoropiperidin-4-yl)sulfonyl-2-hydroxyphenyl]urea is CCN1CCC(F)(S(=O)(=O)c2c(Cl)ccc(NC(=O)N[C@H]3CCC=C3Cl)c2O)CC1.
What is the InChIKey of 1-[(1S)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(1-ethyl-4-fluoropiperidin-4-yl)sulfonyl-2-hydroxyphenyl]urea?
The InChIKey is ZGDLFWQIWYURFC-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24Cl2FN3O4S/c1-2-25-10-8-19(22,9-11-25)30(28,29)17-13(21)6-7-15(16(17)26)24-18(27)23-14-5-3-4-12(14)20/h4,6-7,14,26H,2-3,5,8-11H2,1H3,(H2,23,24,27)/t14-/m0/s1.
What are the key properties of 1-[(1S)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(1-ethyl-4-fluoropiperidin-4-yl)sulfonyl-2-hydroxyphenyl]urea?
1-[(1S)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(1-ethyl-4-fluoropiperidin-4-yl)sulfonyl-2-hydroxyphenyl]urea has a molecular weight of 480.39 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(1-ethyl-4-fluoropiperidin-4-yl)sulfonyl-2-hydroxyphenyl]urea is sourced from PubChem (CID 118540547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).