1-[4-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea

C20H26ClF2N3O4S — CID 123888434

IUPAC1-[4-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea
SMILESCC1=CCCC1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CCN(CC(F)F)CC2)c1O
InChIInChI=1S/C20H26ClF2N3O4S/c1-12-3-2-4-15(12)24-20(28)25-16-6-5-14(21)19(18(16)27)31(29,30)13-7-9-26(10-8-13)11-17(22)23/h3,5-6,13,15,17,27H,2,4,7-11H2,1H3,(H2,24,25,28)
InChIKeyATFBKLGHAGMROA-UHFFFAOYSA-N
MW477.96 g/mol
LogP3.78
Rot. Bonds6

About 1-[4-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea

1-[4-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea (PubChem CID 123888434) has the molecular formula C20H26ClF2N3O4S and a molecular weight of 477.96 g/mol. Its IUPAC name is 1-[4-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea.

Molecular Properties

Compound Name1-[4-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea
PubChem CID123888434
Molecular FormulaC20H26ClF2N3O4S
Molecular Weight477.96 g/mol
Exact Mass477.13
IUPAC Name1-[4-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea
SMILESCC1=CCCC1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CCN(CC(F)F)CC2)c1O
InChIInChI=1S/C20H26ClF2N3O4S/c1-12-3-2-4-15(12)24-20(28)25-16-6-5-14(21)19(18(16)27)31(29,30)13-7-9-26(10-8-13)11-17(22)23/h3,5-6,13,15,17,27H,2,4,7-11H2,1H3,(H2,24,25,28)
InChIKeyATFBKLGHAGMROA-UHFFFAOYSA-N
XLogP3.78
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.96
LogP ≤ 53.78
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-[1-(2,2-difluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea?
The IUPAC name of 1-[4-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea (CID 123888434) is 1-[4-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea.
What is the SMILES notation for 1-[4-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea?
The canonical SMILES for 1-[4-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea is CC1=CCCC1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CCN(CC(F)F)CC2)c1O.
What is the InChIKey of 1-[4-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea?
The InChIKey is ATFBKLGHAGMROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClF2N3O4S/c1-12-3-2-4-15(12)24-20(28)25-16-6-5-14(21)19(18(16)27)31(29,30)13-7-9-26(10-8-13)11-17(22)23/h3,5-6,13,15,17,27H,2,4,7-11H2,1H3,(H2,24,25,28).
What are the key properties of 1-[4-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea?
1-[4-chloro-3-[1-(2,2-difluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea has a molecular weight of 477.96 g/mol, XLogP of 3.78, 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-[1-(2,2-difluoroethyl)piperidin-4-yl]sulfonyl-2-hydroxyphenyl]-3-(2-methylcyclopent-2-en-1-yl)urea is sourced from PubChem (CID 123888434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).