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

C17H19Cl2FN2O5S — CID 118554809

IUPAC1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)C2(F)CCOCC2)c1O)N[C@@H]1CCC=C1Cl
InChIInChI=1S/C17H19Cl2FN2O5S/c18-10-2-1-3-12(10)21-16(24)22-13-5-4-11(19)15(14(13)23)28(25,26)17(20)6-8-27-9-7-17/h2,4-5,12,23H,1,3,6-9H2,(H2,21,22,24)/t12-/m1/s1
InChIKeyKYBYDILNMOZAPI-GFCCVEGCSA-N
MW453.32 g/mol
LogP3.70
Rot. Bonds4

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

1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]urea (PubChem CID 118554809) has the molecular formula C17H19Cl2FN2O5S and a molecular weight of 453.32 g/mol. Its IUPAC name is 1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]urea.

Molecular Properties

Compound Name1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]urea
PubChem CID118554809
Molecular FormulaC17H19Cl2FN2O5S
Molecular Weight453.32 g/mol
Exact Mass452.04
IUPAC Name1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]urea
SMILESO=C(Nc1ccc(Cl)c(S(=O)(=O)C2(F)CCOCC2)c1O)N[C@@H]1CCC=C1Cl
InChIInChI=1S/C17H19Cl2FN2O5S/c18-10-2-1-3-12(10)21-16(24)22-13-5-4-11(19)15(14(13)23)28(25,26)17(20)6-8-27-9-7-17/h2,4-5,12,23H,1,3,6-9H2,(H2,21,22,24)/t12-/m1/s1
InChIKeyKYBYDILNMOZAPI-GFCCVEGCSA-N
XLogP3.70
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 53.70
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-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]urea?
The IUPAC name of 1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]urea (CID 118554809) is 1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(4-fluorooxan-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-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]urea?
The canonical SMILES for 1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]urea is O=C(Nc1ccc(Cl)c(S(=O)(=O)C2(F)CCOCC2)c1O)N[C@@H]1CCC=C1Cl.
What is the InChIKey of 1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]urea?
The InChIKey is KYBYDILNMOZAPI-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19Cl2FN2O5S/c18-10-2-1-3-12(10)21-16(24)22-13-5-4-11(19)15(14(13)23)28(25,26)17(20)6-8-27-9-7-17/h2,4-5,12,23H,1,3,6-9H2,(H2,21,22,24)/t12-/m1/s1.
What are the key properties of 1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]urea?
1-[(1R)-2-chlorocyclopent-2-en-1-yl]-3-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]urea has a molecular weight of 453.32 g/mol, XLogP of 3.70, 4 rotatable bonds, 3 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-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]urea is sourced from PubChem (CID 118554809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).