(2-chloro-4-fluorophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone

C17H14ClF3N2O3S — CID 6735547

IUPAC(2-chloro-4-fluorophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C17H14ClF3N2O3S/c18-14-9-11(19)1-3-13(14)17(24)22-5-7-23(8-6-22)27(25,26)12-2-4-15(20)16(21)10-12/h1-4,9-10H,5-8H2
InChIKeyKPWMTRQNPXLWIR-UHFFFAOYSA-N
MW418.82 g/mol
LogP2.90
Rot. Bonds3

About (2-chloro-4-fluorophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone

(2-chloro-4-fluorophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 6735547) has the molecular formula C17H14ClF3N2O3S and a molecular weight of 418.82 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID6735547
Molecular FormulaC17H14ClF3N2O3S
Molecular Weight418.82 g/mol
Exact Mass418.04
IUPAC Name(2-chloro-4-fluorophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C17H14ClF3N2O3S/c18-14-9-11(19)1-3-13(14)17(24)22-5-7-23(8-6-22)27(25,26)12-2-4-15(20)16(21)10-12/h1-4,9-10H,5-8H2
InChIKeyKPWMTRQNPXLWIR-UHFFFAOYSA-N
XLogP2.90
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.82
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone (CID 6735547) is (2-chloro-4-fluorophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone is O=C(c1ccc(F)cc1Cl)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of (2-chloro-4-fluorophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is KPWMTRQNPXLWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O3S/c18-14-9-11(19)1-3-13(14)17(24)22-5-7-23(8-6-22)27(25,26)12-2-4-15(20)16(21)10-12/h1-4,9-10H,5-8H2.
What are the key properties of (2-chloro-4-fluorophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
(2-chloro-4-fluorophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 418.82 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 6735547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).