6-fluoro-2-methyl-3-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]benzenesulfonamide

C25H26F4N6O3S — CID 142796218

IUPAC6-fluoro-2-methyl-3-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]benzenesulfonamide
SMILESCc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N2CCC(c3ccc(F)c(S(N)(=O)=O)c3C)CC2)n1
InChIInChI=1S/C25H26F4N6O3S/c1-15-21(6-7-22(26)24(15)39(30,37)38)18-9-11-34(12-10-18)23(36)8-4-17-3-5-20(25(27,28)29)13-19(17)14-35-32-16(2)31-33-35/h3-8,13,18H,9-12,14H2,1-2H3,(H2,30,37,38)/b8-4+
InChIKeyIXSPSPWFOLJHCK-XBXARRHUSA-N
MW566.58 g/mol
LogP3.56
Rot. Bonds6

About 6-fluoro-2-methyl-3-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]benzenesulfonamide

6-fluoro-2-methyl-3-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]benzenesulfonamide (PubChem CID 142796218) has the molecular formula C25H26F4N6O3S and a molecular weight of 566.58 g/mol. Its IUPAC name is 6-fluoro-2-methyl-3-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name6-fluoro-2-methyl-3-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]benzenesulfonamide
PubChem CID142796218
Molecular FormulaC25H26F4N6O3S
Molecular Weight566.58 g/mol
Exact Mass566.17
IUPAC Name6-fluoro-2-methyl-3-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]benzenesulfonamide
SMILESCc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N2CCC(c3ccc(F)c(S(N)(=O)=O)c3C)CC2)n1
InChIInChI=1S/C25H26F4N6O3S/c1-15-21(6-7-22(26)24(15)39(30,37)38)18-9-11-34(12-10-18)23(36)8-4-17-3-5-20(25(27,28)29)13-19(17)14-35-32-16(2)31-33-35/h3-8,13,18H,9-12,14H2,1-2H3,(H2,30,37,38)/b8-4+
InChIKeyIXSPSPWFOLJHCK-XBXARRHUSA-N
XLogP3.56
TPSA124.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.58
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-3-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 6-fluoro-2-methyl-3-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]benzenesulfonamide (CID 142796218) is 6-fluoro-2-methyl-3-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 6-fluoro-2-methyl-3-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 6-fluoro-2-methyl-3-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]benzenesulfonamide is Cc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N2CCC(c3ccc(F)c(S(N)(=O)=O)c3C)CC2)n1.
What is the InChIKey of 6-fluoro-2-methyl-3-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is IXSPSPWFOLJHCK-XBXARRHUSA-N. The full InChI is InChI=1S/C25H26F4N6O3S/c1-15-21(6-7-22(26)24(15)39(30,37)38)18-9-11-34(12-10-18)23(36)8-4-17-3-5-20(25(27,28)29)13-19(17)14-35-32-16(2)31-33-35/h3-8,13,18H,9-12,14H2,1-2H3,(H2,30,37,38)/b8-4+.
What are the key properties of 6-fluoro-2-methyl-3-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]benzenesulfonamide?
6-fluoro-2-methyl-3-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 566.58 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-3-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 142796218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).