[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C23H24ClFN4O3S2 — CID 16861814

IUPAC[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESO=C(C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCN(c2nc3c(F)cccc3s2)CC1
InChIInChI=1S/C23H24ClFN4O3S2/c24-17-6-8-18(9-7-17)34(31,32)29-10-2-3-16(15-29)22(30)27-11-13-28(14-12-27)23-26-21-19(25)4-1-5-20(21)33-23/h1,4-9,16H,2-3,10-15H2
InChIKeyKDCSYWQRXCKEMP-UHFFFAOYSA-N
MW523.06 g/mol
LogP3.84
Rot. Bonds4

About [1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 16861814) has the molecular formula C23H24ClFN4O3S2 and a molecular weight of 523.06 g/mol. Its IUPAC name is [1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID16861814
Molecular FormulaC23H24ClFN4O3S2
Molecular Weight523.06 g/mol
Exact Mass522.10
IUPAC Name[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESO=C(C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCN(c2nc3c(F)cccc3s2)CC1
InChIInChI=1S/C23H24ClFN4O3S2/c24-17-6-8-18(9-7-17)34(31,32)29-10-2-3-16(15-29)22(30)27-11-13-28(14-12-27)23-26-21-19(25)4-1-5-20(21)33-23/h1,4-9,16H,2-3,10-15H2
InChIKeyKDCSYWQRXCKEMP-UHFFFAOYSA-N
XLogP3.84
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.06
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16861832
[1-(benzenesulfonyl)piperidin-3-yl]-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16829054
[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 26843268
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone
CID 16861826
azepan-1-yl-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 1090468
[4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 100675172
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone
CID 2967478
[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16924152
[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16924135
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[1-(4-fluoro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone
CID 90609638
[1-(4-fluoro-1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 90610538
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 43889761

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of [1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 16861814) is [1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is O=C(C1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCN(c2nc3c(F)cccc3s2)CC1.
What is the InChIKey of [1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is KDCSYWQRXCKEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O3S2/c24-17-6-8-18(9-7-17)34(31,32)29-10-2-3-16(15-29)22(30)27-11-13-28(14-12-27)23-26-21-19(25)4-1-5-20(21)33-23/h1,4-9,16H,2-3,10-15H2.
What are the key properties of [1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 523.06 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 16861814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).