[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone

C21H21F2N5O3S — CID 55883188

IUPAC[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone
SMILESCc1ccc(-n2nnc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)c2C)cc1
InChIInChI=1S/C21H21F2N5O3S/c1-14-3-5-16(6-4-14)28-15(2)20(24-25-28)21(29)26-9-11-27(12-10-26)32(30,31)17-7-8-18(22)19(23)13-17/h3-8,13H,9-12H2,1-2H3
InChIKeyVMZJNQSACWSCFD-UHFFFAOYSA-N
MW461.49 g/mol
LogP2.31
Rot. Bonds4

About [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone

[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone (PubChem CID 55883188) has the molecular formula C21H21F2N5O3S and a molecular weight of 461.49 g/mol. Its IUPAC name is [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone
PubChem CID55883188
Molecular FormulaC21H21F2N5O3S
Molecular Weight461.49 g/mol
Exact Mass461.13
IUPAC Name[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone
SMILESCc1ccc(-n2nnc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)c2C)cc1
InChIInChI=1S/C21H21F2N5O3S/c1-14-3-5-16(6-4-14)28-15(2)20(24-25-28)21(29)26-9-11-27(12-10-26)32(30,31)17-7-8-18(22)19(23)13-17/h3-8,13H,9-12H2,1-2H3
InChIKeyVMZJNQSACWSCFD-UHFFFAOYSA-N
XLogP2.31
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 55515876
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 38488057
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51154217
(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 26869931
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 55704390
(1-tert-butyl-5-methylpyrazol-4-yl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 46489820
1-(3,4-difluorophenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 113081406
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 55516329
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 33050389
(2,5-difluorophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 30485284
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methylbut-2-en-1-one
CID 26869912
[1-(3-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46857896

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone?
The IUPAC name of [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone (CID 55883188) is [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone.
What is the SMILES notation for [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone?
The canonical SMILES for [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone is Cc1ccc(-n2nnc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)c2C)cc1.
What is the InChIKey of [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone?
The InChIKey is VMZJNQSACWSCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O3S/c1-14-3-5-16(6-4-14)28-15(2)20(24-25-28)21(29)26-9-11-27(12-10-26)32(30,31)17-7-8-18(22)19(23)13-17/h3-8,13H,9-12H2,1-2H3.
What are the key properties of [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone?
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone has a molecular weight of 461.49 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(4-methylphenyl)triazol-4-yl]methanone is sourced from PubChem (CID 55883188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).