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

C25H26F5N5O4S2 — CID 153307476

IUPAC2,3-difluoro-4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfinylbenzenesulfonamide
SMILESCc1cnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CCC(S(=O)c3ccc(S(N)(=O)=O)c(F)c3F)CC2)n1
InChIInChI=1S/C25H26F5N5O4S2/c1-15-13-32-35(33-15)14-17-12-18(25(28,29)30)4-2-16(17)3-7-22(36)34-10-8-19(9-11-34)40(37)20-5-6-21(41(31,38)39)24(27)23(20)26/h2,4-6,12-13,19H,3,7-11,14H2,1H3,(H2,31,38,39)
InChIKeyCEVQEVZALOCAKX-UHFFFAOYSA-N
MW619.64 g/mol
LogP3.31
Rot. Bonds8

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

2,3-difluoro-4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfinylbenzenesulfonamide (PubChem CID 153307476) has the molecular formula C25H26F5N5O4S2 and a molecular weight of 619.64 g/mol. Its IUPAC name is 2,3-difluoro-4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfinylbenzenesulfonamide.

Molecular Properties

Compound Name2,3-difluoro-4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfinylbenzenesulfonamide
PubChem CID153307476
Molecular FormulaC25H26F5N5O4S2
Molecular Weight619.64 g/mol
Exact Mass619.13
IUPAC Name2,3-difluoro-4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfinylbenzenesulfonamide
SMILESCc1cnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CCC(S(=O)c3ccc(S(N)(=O)=O)c(F)c3F)CC2)n1
InChIInChI=1S/C25H26F5N5O4S2/c1-15-13-32-35(33-15)14-17-12-18(25(28,29)30)4-2-16(17)3-7-22(36)34-10-8-19(9-11-34)40(37)20-5-6-21(41(31,38)39)24(27)23(20)26/h2,4-6,12-13,19H,3,7-11,14H2,1H3,(H2,31,38,39)
InChIKeyCEVQEVZALOCAKX-UHFFFAOYSA-N
XLogP3.31
TPSA128.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.64
LogP ≤ 53.31
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
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 2,3-difluoro-4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfinylbenzenesulfonamide?
The IUPAC name of 2,3-difluoro-4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfinylbenzenesulfonamide (CID 153307476) is 2,3-difluoro-4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfinylbenzenesulfonamide.
What is the SMILES notation for 2,3-difluoro-4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfinylbenzenesulfonamide?
The canonical SMILES for 2,3-difluoro-4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfinylbenzenesulfonamide is Cc1cnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CCC(S(=O)c3ccc(S(N)(=O)=O)c(F)c3F)CC2)n1.
What is the InChIKey of 2,3-difluoro-4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfinylbenzenesulfonamide?
The InChIKey is CEVQEVZALOCAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F5N5O4S2/c1-15-13-32-35(33-15)14-17-12-18(25(28,29)30)4-2-16(17)3-7-22(36)34-10-8-19(9-11-34)40(37)20-5-6-21(41(31,38)39)24(27)23(20)26/h2,4-6,12-13,19H,3,7-11,14H2,1H3,(H2,31,38,39).
What are the key properties of 2,3-difluoro-4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfinylbenzenesulfonamide?
2,3-difluoro-4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfinylbenzenesulfonamide has a molecular weight of 619.64 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]sulfinylbenzenesulfonamide is sourced from PubChem (CID 153307476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).