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

C26H29F4N5O4S2 — CID 153307484

IUPAC3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfinyl]benzenesulfonamide
SMILESCc1cnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CCC(CS(=O)c3ccc(S(N)(=O)=O)cc3F)CC2)n1
InChIInChI=1S/C26H29F4N5O4S2/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)16-40(37)24-6-5-22(13-23(24)27)41(31,38)39/h2,4-6,12-14,18H,3,7-11,15-16H2,1H3,(H2,31,38,39)
InChIKeyKRMLXUWIKKQUOC-UHFFFAOYSA-N
MW615.68 g/mol
LogP3.42
Rot. Bonds9

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

3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfinyl]benzenesulfonamide (PubChem CID 153307484) has the molecular formula C26H29F4N5O4S2 and a molecular weight of 615.68 g/mol. Its IUPAC name is 3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfinyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfinyl]benzenesulfonamide
PubChem CID153307484
Molecular FormulaC26H29F4N5O4S2
Molecular Weight615.68 g/mol
Exact Mass615.16
IUPAC Name3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfinyl]benzenesulfonamide
SMILESCc1cnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CCC(CS(=O)c3ccc(S(N)(=O)=O)cc3F)CC2)n1
InChIInChI=1S/C26H29F4N5O4S2/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)16-40(37)24-6-5-22(13-23(24)27)41(31,38)39/h2,4-6,12-14,18H,3,7-11,15-16H2,1H3,(H2,31,38,39)
InChIKeyKRMLXUWIKKQUOC-UHFFFAOYSA-N
XLogP3.42
TPSA128.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.68
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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]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]methylsulfinyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfinyl]benzenesulfonamide (CID 153307484) is 3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfinyl]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]methylsulfinyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfinyl]benzenesulfonamide is Cc1cnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CCC(CS(=O)c3ccc(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]methylsulfinyl]benzenesulfonamide?
The InChIKey is KRMLXUWIKKQUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4N5O4S2/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)16-40(37)24-6-5-22(13-23(24)27)41(31,38)39/h2,4-6,12-14,18H,3,7-11,15-16H2,1H3,(H2,31,38,39).
What are the key properties of 3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfinyl]benzenesulfonamide?
3-fluoro-4-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methylsulfinyl]benzenesulfonamide has a molecular weight of 615.68 g/mol, XLogP of 3.42, 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]methylsulfinyl]benzenesulfonamide is sourced from PubChem (CID 153307484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).