4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]benzenesulfonamide

C25H28F3N5O3S — CID 149043512

IUPAC4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]benzenesulfonamide
SMILESCc1cnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CCC(c3ccc(S(N)(=O)=O)cc3)CC2)n1
InChIInChI=1S/C25H28F3N5O3S/c1-17-15-30-33(31-17)16-21-14-22(25(26,27)28)6-2-19(21)5-9-24(34)32-12-10-20(11-13-32)18-3-7-23(8-4-18)37(29,35)36/h2-4,6-8,14-15,20H,5,9-13,16H2,1H3,(H2,29,35,36)
InChIKeyQIBBGRAPQSIKJK-UHFFFAOYSA-N
MW535.59 g/mol
LogP3.64
Rot. Bonds7

About 4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]benzenesulfonamide

4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]benzenesulfonamide (PubChem CID 149043512) has the molecular formula C25H28F3N5O3S and a molecular weight of 535.59 g/mol. Its IUPAC name is 4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]benzenesulfonamide
PubChem CID149043512
Molecular FormulaC25H28F3N5O3S
Molecular Weight535.59 g/mol
Exact Mass535.19
IUPAC Name4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]benzenesulfonamide
SMILESCc1cnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CCC(c3ccc(S(N)(=O)=O)cc3)CC2)n1
InChIInChI=1S/C25H28F3N5O3S/c1-17-15-30-33(31-17)16-21-14-22(25(26,27)28)6-2-19(21)5-9-24(34)32-12-10-20(11-13-32)18-3-7-23(8-4-18)37(29,35)36/h2-4,6-8,14-15,20H,5,9-13,16H2,1H3,(H2,29,35,36)
InChIKeyQIBBGRAPQSIKJK-UHFFFAOYSA-N
XLogP3.64
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.59
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-(3-(2H-1,2,3-triazol-2-yl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625551
(4-(3-(2H-1,2,3-triazol-4-yl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42626023
[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 57896618
1-[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 87644197
3-Fluoro-4-[2-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide
CID 126720499
1-[5-(4-Aminosulfanyl-2-fluorobenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one
CID 126737760
2,3-Difluoro-4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfonylbenzenesulfonamide
CID 153307470
2,3-Difluoro-4-[2-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]ethylsulfonyl]benzenesulfonamide
CID 153307472
3-Fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfanyl]benzenesulfonamide
CID 153307473
2,3-Difluoro-4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfinylbenzenesulfonamide
CID 153307476
3-Fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfinyl]benzenesulfonamide
CID 153307484
3-Fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfonyl]benzenesulfonamide
CID 153307489

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]benzenesulfonamide (CID 149043512) is 4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]benzenesulfonamide is Cc1cnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CCC(c3ccc(S(N)(=O)=O)cc3)CC2)n1.
What is the InChIKey of 4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is QIBBGRAPQSIKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O3S/c1-17-15-30-33(31-17)16-21-14-22(25(26,27)28)6-2-19(21)5-9-24(34)32-12-10-20(11-13-32)18-3-7-23(8-4-18)37(29,35)36/h2-4,6-8,14-15,20H,5,9-13,16H2,1H3,(H2,29,35,36).
What are the key properties of 4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]benzenesulfonamide?
4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 535.59 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 149043512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).