[4-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone

C18H21FN2O5S2 — CID 55913825

IUPAC[4-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCOc1cc(F)c(S(=O)(=O)N2CCN(C(=O)c3ccc(C)s3)CC2)cc1OC
InChIInChI=1S/C18H21FN2O5S2/c1-12-4-5-16(27-12)18(22)20-6-8-21(9-7-20)28(23,24)17-11-15(26-3)14(25-2)10-13(17)19/h4-5,10-11H,6-9H2,1-3H3
InChIKeyTVMQYZVRAPXFLZ-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.36
Rot. Bonds5

About [4-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone

[4-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 55913825) has the molecular formula C18H21FN2O5S2 and a molecular weight of 428.51 g/mol. Its IUPAC name is [4-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID55913825
Molecular FormulaC18H21FN2O5S2
Molecular Weight428.51 g/mol
Exact Mass428.09
IUPAC Name[4-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCOc1cc(F)c(S(=O)(=O)N2CCN(C(=O)c3ccc(C)s3)CC2)cc1OC
InChIInChI=1S/C18H21FN2O5S2/c1-12-4-5-16(27-12)18(22)20-6-8-21(9-7-20)28(23,24)17-11-15(26-3)14(25-2)10-13(17)19/h4-5,10-11H,6-9H2,1-3H3
InChIKeyTVMQYZVRAPXFLZ-UHFFFAOYSA-N
XLogP2.36
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 4807256
1,4-bis[(2-fluoro-4,5-dimethoxyphenyl)sulfonyl]-1,4-diazepane
CID 5305602
(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylthiophen-2-yl)methanone
CID 56819339
(5-bromothiophen-2-yl)-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 27852671
[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 108569889
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(3-methoxy-5-phenylthiophen-2-yl)methanone
CID 55824955
6-chloro-7-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53064765
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 41275105
[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 31559920
[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 6737075
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 18118416
(3-bromo-4-methoxyphenyl)-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 41275187

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [4-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone (CID 55913825) is [4-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone is COc1cc(F)c(S(=O)(=O)N2CCN(C(=O)c3ccc(C)s3)CC2)cc1OC.
What is the InChIKey of [4-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is TVMQYZVRAPXFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O5S2/c1-12-4-5-16(27-12)18(22)20-6-8-21(9-7-20)28(23,24)17-11-15(26-3)14(25-2)10-13(17)19/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of [4-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
[4-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 428.51 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluoro-4,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 55913825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).