1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide

C18H25FN6O3S — CID 26399295

IUPAC1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
SMILESCC(C)NC(=O)c1cn(CCN2CCN(S(=O)(=O)c3ccccc3F)CC2)nn1
InChIInChI=1S/C18H25FN6O3S/c1-14(2)20-18(26)16-13-24(22-21-16)10-7-23-8-11-25(12-9-23)29(27,28)17-6-4-3-5-15(17)19/h3-6,13-14H,7-12H2,1-2H3,(H,20,26)
InChIKeyZWMTVDWBGITWKE-UHFFFAOYSA-N
MW424.50 g/mol
LogP0.56
Rot. Bonds7

About 1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide

1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide (PubChem CID 26399295) has the molecular formula C18H25FN6O3S and a molecular weight of 424.50 g/mol. Its IUPAC name is 1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
PubChem CID26399295
Molecular FormulaC18H25FN6O3S
Molecular Weight424.50 g/mol
Exact Mass424.17
IUPAC Name1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide
SMILESCC(C)NC(=O)c1cn(CCN2CCN(S(=O)(=O)c3ccccc3F)CC2)nn1
InChIInChI=1S/C18H25FN6O3S/c1-14(2)20-18(26)16-13-24(22-21-16)10-7-23-8-11-25(12-9-23)29(27,28)17-6-4-3-5-15(17)19/h3-6,13-14H,7-12H2,1-2H3,(H,20,26)
InChIKeyZWMTVDWBGITWKE-UHFFFAOYSA-N
XLogP0.56
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(8-((3-Fluorophenyl)sulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl)(1H-1,2,3-triazol-5-yl)methanone
CID 132166612
US10167293, Example 15
CID 132166615
US10167293, Example 16
CID 132166633
(1-Benzyltriazol-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 31769958
[4-(Benzenesulfonyl)piperazin-1-yl]-(1-benzyltriazol-4-yl)methanone
CID 31769999
N-(3-(4-(1H-1,2,3-triazol-1-yl)piperidin-1-yl)-3-oxopropyl)-3-fluorobenzenesulfonamide
CID 76150952
3-fluoro-N-(2-oxo-2-(3-(4-((2-oxopyrrolidin-1-yl)methyl)-1H-1,2,3-triazol-1-yl)azetidin-1-yl)ethyl)benzenesulfonamide
CID 91630002
N-(Cyclopropylmethyl)-1-[1-(3-fluorobenzenesulfonyl)azetidin-3-YL]-1H-1,2,3-triazole-4-carboxamide
CID 91911464
N-[8-(Benzenesulfonyl)-8-azabicyclo[3.2.1]octan-3-YL]-5-methylpyrazine-2-carboxamide
CID 91912189
[1-[(4-Fluorophenyl)methyl]triazol-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 162649484
[4-(Benzenesulfonyl)piperazin-1-yl]-[1-[(4-fluorophenyl)methyl]triazol-4-yl]methanone
CID 162659089
8-(Benzenesulfonyl)-1-(5-methylpyrazine-2-carbonyl)-1,4,8-triazacycloundecan-5-one
CID 110200842

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide?
The IUPAC name of 1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide (CID 26399295) is 1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide?
The canonical SMILES for 1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide is CC(C)NC(=O)c1cn(CCN2CCN(S(=O)(=O)c3ccccc3F)CC2)nn1.
What is the InChIKey of 1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide?
The InChIKey is ZWMTVDWBGITWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN6O3S/c1-14(2)20-18(26)16-13-24(22-21-16)10-7-23-8-11-25(12-9-23)29(27,28)17-6-4-3-5-15(17)19/h3-6,13-14H,7-12H2,1-2H3,(H,20,26).
What are the key properties of 1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide?
1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 0.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-propan-2-yltriazole-4-carboxamide is sourced from PubChem (CID 26399295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).