(2-chloro-4,5-difluorophenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone

C15H13ClF2N2O3S2 — CID 4848768

IUPAC(2-chloro-4,5-difluorophenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
SMILESO=C(c1cc(F)c(F)cc1Cl)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C15H13ClF2N2O3S2/c16-11-9-13(18)12(17)8-10(11)15(21)19-3-5-20(6-4-19)25(22,23)14-2-1-7-24-14/h1-2,7-9H,3-6H2
InChIKeyHNTHQXWBIYPXDW-UHFFFAOYSA-N
MW406.86 g/mol
LogP2.83
Rot. Bonds3

About (2-chloro-4,5-difluorophenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone

(2-chloro-4,5-difluorophenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone (PubChem CID 4848768) has the molecular formula C15H13ClF2N2O3S2 and a molecular weight of 406.86 g/mol. Its IUPAC name is (2-chloro-4,5-difluorophenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-4,5-difluorophenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
PubChem CID4848768
Molecular FormulaC15H13ClF2N2O3S2
Molecular Weight406.86 g/mol
Exact Mass406.00
IUPAC Name(2-chloro-4,5-difluorophenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
SMILESO=C(c1cc(F)c(F)cc1Cl)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C15H13ClF2N2O3S2/c16-11-9-13(18)12(17)8-10(11)15(21)19-3-5-20(6-4-19)25(22,23)14-2-1-7-24-14/h1-2,7-9H,3-6H2
InChIKeyHNTHQXWBIYPXDW-UHFFFAOYSA-N
XLogP2.83
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.86
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4,5-difluorophenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (2-chloro-4,5-difluorophenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone (CID 4848768) is (2-chloro-4,5-difluorophenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-chloro-4,5-difluorophenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (2-chloro-4,5-difluorophenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone is O=C(c1cc(F)c(F)cc1Cl)N1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of (2-chloro-4,5-difluorophenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone?
The InChIKey is HNTHQXWBIYPXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N2O3S2/c16-11-9-13(18)12(17)8-10(11)15(21)19-3-5-20(6-4-19)25(22,23)14-2-1-7-24-14/h1-2,7-9H,3-6H2.
What are the key properties of (2-chloro-4,5-difluorophenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone?
(2-chloro-4,5-difluorophenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone has a molecular weight of 406.86 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4,5-difluorophenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 4848768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).