(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone

C19H14ClF3N2O3S2 — CID 27163870

IUPAC(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1sc2cc(F)ccc2c1Cl)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C19H14ClF3N2O3S2/c20-17-13-3-1-12(22)10-15(13)29-18(17)19(26)24-5-7-25(8-6-24)30(27,28)16-4-2-11(21)9-14(16)23/h1-4,9-10H,5-8H2
InChIKeyYVAKIUBKYYJXOQ-UHFFFAOYSA-N
MW474.91 g/mol
LogP4.12
Rot. Bonds3

About (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone

(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 27163870) has the molecular formula C19H14ClF3N2O3S2 and a molecular weight of 474.91 g/mol. Its IUPAC name is (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID27163870
Molecular FormulaC19H14ClF3N2O3S2
Molecular Weight474.91 g/mol
Exact Mass474.01
IUPAC Name(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1sc2cc(F)ccc2c1Cl)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C19H14ClF3N2O3S2/c20-17-13-3-1-12(22)10-15(13)29-18(17)19(26)24-5-7-25(8-6-24)30(27,28)16-4-2-11(21)9-14(16)23/h1-4,9-10H,5-8H2
InChIKeyYVAKIUBKYYJXOQ-UHFFFAOYSA-N
XLogP4.12
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.91
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone
CID 4798352
azepan-1-yl-(3-chloro-6-fluoro-1-benzothiophen-2-yl)methanone
CID 2426410
(3-chloro-1-benzothiophen-2-yl)-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 27828128
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-phenylmethanone
CID 17455845
(3,6-dichloro-1-benzothiophen-2-yl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 22772714
1-[4-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 5141239
(3,6-dichloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 17374689
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzothiophen-2-yl)methanone
CID 55996687
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone
CID 26814306
1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 167882186
[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 27676789
(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]methanone
CID 166335819

Frequently Asked Questions

What is the IUPAC name of (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone (CID 27163870) is (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone is O=C(c1sc2cc(F)ccc2c1Cl)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is YVAKIUBKYYJXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2O3S2/c20-17-13-3-1-12(22)10-15(13)29-18(17)19(26)24-5-7-25(8-6-24)30(27,28)16-4-2-11(21)9-14(16)23/h1-4,9-10H,5-8H2.
What are the key properties of (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 474.91 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 27163870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).