(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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Related Compounds

Phenyl-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 2524719
N,N-dimethyl-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)benzenesulfonamide
CID 2161272
1-[4-[4-Chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 4850276
2-(2,6-Dichlorophenyl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 16289378
N-[(5-chlorothiophen-2-yl)methyl]-2-fluoro-5-morpholin-4-ylsulfonyl-N-prop-2-enylbenzamide
CID 16299307
2-chloro-N-(1,1-dioxothiolan-3-yl)-5-(4-ethylpiperazin-1-yl)sulfonyl-N-propylbenzamide
CID 25161997
N-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(thiophen-2-ylmethyl)benzamide
CID 25163198
4-[4-(5-Chlorothiophene-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 164623372
N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-3-morpholin-4-ylsulfonyl-N-prop-2-enylbenzamide
CID 16293760
[4-(Benzenesulfonyl)piperazin-1-yl]-(5-chlorothiophen-2-yl)methanone
CID 1246600
2-Chloro-5-(piperidine-1-sulfonyl)-N-thiophen-2-ylmethyl-benzamide
CID 1087751
{4-[(5-Chlorothiophen-2-yl)sulfonyl]piperazin-1-yl}[3-(trifluoromethyl)phenyl]methanone
CID 2971410

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).