(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone

C21H18ClFN2O5S2 — CID 4798352

IUPAC(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone
SMILESO=C(c1sc2cc(F)ccc2c1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H18ClFN2O5S2/c22-19-15-3-1-13(23)11-18(15)31-20(19)21(26)24-5-7-25(8-6-24)32(27,28)14-2-4-16-17(12-14)30-10-9-29-16/h1-4,11-12H,5-10H2
InChIKeyRCTJMDZMRYYGTF-UHFFFAOYSA-N
MW496.97 g/mol
LogP3.61
Rot. Bonds3

About (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone

(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone (PubChem CID 4798352) has the molecular formula C21H18ClFN2O5S2 and a molecular weight of 496.97 g/mol. Its IUPAC name is (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone
PubChem CID4798352
Molecular FormulaC21H18ClFN2O5S2
Molecular Weight496.97 g/mol
Exact Mass496.03
IUPAC Name(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone
SMILESO=C(c1sc2cc(F)ccc2c1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H18ClFN2O5S2/c22-19-15-3-1-13(23)11-18(15)31-20(19)21(26)24-5-7-25(8-6-24)32(27,28)14-2-4-16-17(12-14)30-10-9-29-16/h1-4,11-12H,5-10H2
InChIKeyRCTJMDZMRYYGTF-UHFFFAOYSA-N
XLogP3.61
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 27163870
(3-chloro-1-benzothiophen-2-yl)-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 27828128
(4-chloro-2-fluorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone
CID 46561414
(3,6-dichloro-1-benzothiophen-2-yl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 22772714
(3,6-dichloro-1-benzothiophen-2-yl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 17374689
2-(2,4-difluorophenyl)sulfanyl-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
CID 24572169
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 4852739
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(3-chloro-6-nitro-1-benzothiophen-2-yl)methanone
CID 22772750
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methyl-methylamino]ethanone
CID 24566462
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 2108325
(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 22772753
[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(3-chloro-6-nitro-1-benzothiophen-2-yl)methanone
CID 22772759

Frequently Asked Questions

What is the IUPAC name of (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone?
The IUPAC name of (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone (CID 4798352) is (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone is O=C(c1sc2cc(F)ccc2c1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone?
The InChIKey is RCTJMDZMRYYGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O5S2/c22-19-15-3-1-13(23)11-18(15)31-20(19)21(26)24-5-7-25(8-6-24)32(27,28)14-2-4-16-17(12-14)30-10-9-29-16/h1-4,11-12H,5-10H2.
What are the key properties of (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone?
(3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone has a molecular weight of 496.97 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-6-fluoro-1-benzothiophen-2-yl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 4798352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).