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

C18H22ClFN2O5S — CID 118554832

IUPAC1-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
SMILESCC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2(F)CCOCC2)c1O
InChIInChI=1S/C18H22ClFN2O5S/c1-11-3-2-4-13(11)21-17(24)22-14-6-5-12(19)16(15(14)23)28(25,26)18(20)7-9-27-10-8-18/h3,5-6,13,23H,2,4,7-10H2,1H3,(H2,21,22,24)/t13-/m1/s1
InChIKeyLIPIBSCGCFUPRA-CYBMUJFWSA-N
MW432.90 g/mol
LogP3.53
Rot. Bonds4

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

1-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (PubChem CID 118554832) has the molecular formula C18H22ClFN2O5S and a molecular weight of 432.90 g/mol. Its IUPAC name is 1-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
PubChem CID118554832
Molecular FormulaC18H22ClFN2O5S
Molecular Weight432.90 g/mol
Exact Mass432.09
IUPAC Name1-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
SMILESCC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2(F)CCOCC2)c1O
InChIInChI=1S/C18H22ClFN2O5S/c1-11-3-2-4-13(11)21-17(24)22-14-6-5-12(19)16(15(14)23)28(25,26)18(20)7-9-27-10-8-18/h3,5-6,13,23H,2,4,7-10H2,1H3,(H2,21,22,24)/t13-/m1/s1
InChIKeyLIPIBSCGCFUPRA-CYBMUJFWSA-N
XLogP3.53
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.90
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The IUPAC name of 1-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (CID 118554832) is 1-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea is CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2(F)CCOCC2)c1O.
What is the InChIKey of 1-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The InChIKey is LIPIBSCGCFUPRA-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22ClFN2O5S/c1-11-3-2-4-13(11)21-17(24)22-14-6-5-12(19)16(15(14)23)28(25,26)18(20)7-9-27-10-8-18/h3,5-6,13,23H,2,4,7-10H2,1H3,(H2,21,22,24)/t13-/m1/s1.
What are the key properties of 1-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
1-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea has a molecular weight of 432.90 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(4-fluorooxan-4-yl)sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea is sourced from PubChem (CID 118554832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).