[1-[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl]-(3-hydroxypyrrolidin-1-yl)methanone

C25H27ClF2N2O4S — CID 11497363

IUPAC[1-[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESO=C(N1CCC(O)C1)C1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H27ClF2N2O4S/c26-17-4-6-21(7-5-17)35(33,34)30-22(16-12-18(27)14-19(28)13-16)2-1-3-23(30)25(9-10-25)24(32)29-11-8-20(31)15-29/h4-7,12-14,20,22-23,31H,1-3,8-11,15H2
InChIKeyJFUWOAGWOOCDNX-UHFFFAOYSA-N
MW525.02 g/mol
LogP4.28
Rot. Bonds5

About [1-[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl]-(3-hydroxypyrrolidin-1-yl)methanone

[1-[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl]-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 11497363) has the molecular formula C25H27ClF2N2O4S and a molecular weight of 525.02 g/mol. Its IUPAC name is [1-[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl]-(3-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[1-[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl]-(3-hydroxypyrrolidin-1-yl)methanone
PubChem CID11497363
Molecular FormulaC25H27ClF2N2O4S
Molecular Weight525.02 g/mol
Exact Mass524.13
IUPAC Name[1-[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESO=C(N1CCC(O)C1)C1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H27ClF2N2O4S/c26-17-4-6-21(7-5-17)35(33,34)30-22(16-12-18(27)14-19(28)13-16)2-1-3-23(30)25(9-10-25)24(32)29-11-8-20(31)15-29/h4-7,12-14,20,22-23,31H,1-3,8-11,15H2
InChIKeyJFUWOAGWOOCDNX-UHFFFAOYSA-N
XLogP4.28
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.02
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of [1-[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl]-(3-hydroxypyrrolidin-1-yl)methanone (CID 11497363) is [1-[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl]-(3-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [1-[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for [1-[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl]-(3-hydroxypyrrolidin-1-yl)methanone is O=C(N1CCC(O)C1)C1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [1-[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is JFUWOAGWOOCDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF2N2O4S/c26-17-4-6-21(7-5-17)35(33,34)30-22(16-12-18(27)14-19(28)13-16)2-1-3-23(30)25(9-10-25)24(32)29-11-8-20(31)15-29/h4-7,12-14,20,22-23,31H,1-3,8-11,15H2.
What are the key properties of [1-[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl]-(3-hydroxypyrrolidin-1-yl)methanone?
[1-[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl]-(3-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 525.02 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl]-(3-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 11497363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).