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

C26H29F4N5O3S2 — CID 153307473

IUPAC3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfanyl]benzenesulfonamide
SMILESCc1cnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CCC(CSc3ccc(S(N)(=O)=O)cc3F)CC2)n1
InChIInChI=1S/C26H29F4N5O3S2/c1-17-14-32-35(33-17)15-20-12-21(26(28,29)30)4-2-19(20)3-7-25(36)34-10-8-18(9-11-34)16-39-24-6-5-22(13-23(24)27)40(31,37)38/h2,4-6,12-14,18H,3,7-11,15-16H2,1H3,(H2,31,37,38)
InChIKeyCRGAYFFNBAUMSQ-UHFFFAOYSA-N
MW599.68 g/mol
LogP4.40
Rot. Bonds9

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

3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfanyl]benzenesulfonamide (PubChem CID 153307473) has the molecular formula C26H29F4N5O3S2 and a molecular weight of 599.68 g/mol. Its IUPAC name is 3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfanyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfanyl]benzenesulfonamide
PubChem CID153307473
Molecular FormulaC26H29F4N5O3S2
Molecular Weight599.68 g/mol
Exact Mass599.16
IUPAC Name3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfanyl]benzenesulfonamide
SMILESCc1cnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CCC(CSc3ccc(S(N)(=O)=O)cc3F)CC2)n1
InChIInChI=1S/C26H29F4N5O3S2/c1-17-14-32-35(33-17)15-20-12-21(26(28,29)30)4-2-19(20)3-7-25(36)34-10-8-18(9-11-34)16-39-24-6-5-22(13-23(24)27)40(31,37)38/h2,4-6,12-14,18H,3,7-11,15-16H2,1H3,(H2,31,37,38)
InChIKeyCRGAYFFNBAUMSQ-UHFFFAOYSA-N
XLogP4.40
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.68
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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
4-[1-[3-[2-[(4-Methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]benzenesulfonamide
CID 149043512
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
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
4-Fluoro-3-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]benzenesulfonamide
CID 153307490

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfanyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfanyl]benzenesulfonamide (CID 153307473) is 3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfanyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfanyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfanyl]benzenesulfonamide is Cc1cnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CCC(CSc3ccc(S(N)(=O)=O)cc3F)CC2)n1.
What is the InChIKey of 3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfanyl]benzenesulfonamide?
The InChIKey is CRGAYFFNBAUMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4N5O3S2/c1-17-14-32-35(33-17)15-20-12-21(26(28,29)30)4-2-19(20)3-7-25(36)34-10-8-18(9-11-34)16-39-24-6-5-22(13-23(24)27)40(31,37)38/h2,4-6,12-14,18H,3,7-11,15-16H2,1H3,(H2,31,37,38).
What are the key properties of 3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfanyl]benzenesulfonamide?
3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfanyl]benzenesulfonamide has a molecular weight of 599.68 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfanyl]benzenesulfonamide is sourced from PubChem (CID 153307473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).