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

C20H26ClFN2O5S — CID 118554752

IUPAC1-[4-chloro-3-[4-(2-fluoroethyl)oxan-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(CCF)CCOCC2)c1O
InChIInChI=1S/C20H26ClFN2O5S/c1-13-3-2-4-15(13)23-19(26)24-16-6-5-14(21)18(17(16)25)30(27,28)20(7-10-22)8-11-29-12-9-20/h3,5-6,15,25H,2,4,7-12H2,1H3,(H2,23,24,26)/t15-/m1/s1
InChIKeyHTQXRBPNOUCUKT-OAHLLOKOSA-N
MW460.96 g/mol
LogP3.96
Rot. Bonds6

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

1-[4-chloro-3-[4-(2-fluoroethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (PubChem CID 118554752) has the molecular formula C20H26ClFN2O5S and a molecular weight of 460.96 g/mol. Its IUPAC name is 1-[4-chloro-3-[4-(2-fluoroethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-[4-(2-fluoroethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
PubChem CID118554752
Molecular FormulaC20H26ClFN2O5S
Molecular Weight460.96 g/mol
Exact Mass460.12
IUPAC Name1-[4-chloro-3-[4-(2-fluoroethyl)oxan-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(CCF)CCOCC2)c1O
InChIInChI=1S/C20H26ClFN2O5S/c1-13-3-2-4-15(13)23-19(26)24-16-6-5-14(21)18(17(16)25)30(27,28)20(7-10-22)8-11-29-12-9-20/h3,5-6,15,25H,2,4,7-12H2,1H3,(H2,23,24,26)/t15-/m1/s1
InChIKeyHTQXRBPNOUCUKT-OAHLLOKOSA-N
XLogP3.96
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 53.96
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-(2-fluoroethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The IUPAC name of 1-[4-chloro-3-[4-(2-fluoroethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (CID 118554752) is 1-[4-chloro-3-[4-(2-fluoroethyl)oxan-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-(2-fluoroethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-[4-chloro-3-[4-(2-fluoroethyl)oxan-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(CCF)CCOCC2)c1O.
What is the InChIKey of 1-[4-chloro-3-[4-(2-fluoroethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The InChIKey is HTQXRBPNOUCUKT-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26ClFN2O5S/c1-13-3-2-4-15(13)23-19(26)24-16-6-5-14(21)18(17(16)25)30(27,28)20(7-10-22)8-11-29-12-9-20/h3,5-6,15,25H,2,4,7-12H2,1H3,(H2,23,24,26)/t15-/m1/s1.
What are the key properties of 1-[4-chloro-3-[4-(2-fluoroethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
1-[4-chloro-3-[4-(2-fluoroethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea has a molecular weight of 460.96 g/mol, XLogP of 3.96, 6 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-(2-fluoroethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea is sourced from PubChem (CID 118554752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).