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

C25H26F4N6O3S — CID 90647073

IUPAC4-fluoro-N-methyl-N-[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(N(C)S(=O)(=O)c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C25H26F4N6O3S/c1-17-30-32-35(31-17)16-19-15-20(25(27,28)29)5-3-18(19)4-10-24(36)34-13-11-22(12-14-34)33(2)39(37,38)23-8-6-21(26)7-9-23/h3-10,15,22H,11-14,16H2,1-2H3/b10-4+
InChIKeyJWFXSEKVFVDPFC-ONNFQVAWSA-N
MW566.58 g/mol
LogP3.51
Rot. Bonds7

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

4-fluoro-N-methyl-N-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]benzenesulfonamide (PubChem CID 90647073) has the molecular formula C25H26F4N6O3S and a molecular weight of 566.58 g/mol. Its IUPAC name is 4-fluoro-N-methyl-N-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-methyl-N-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]benzenesulfonamide
PubChem CID90647073
Molecular FormulaC25H26F4N6O3S
Molecular Weight566.58 g/mol
Exact Mass566.17
IUPAC Name4-fluoro-N-methyl-N-[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(N(C)S(=O)(=O)c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C25H26F4N6O3S/c1-17-30-32-35(31-17)16-19-15-20(25(27,28)29)5-3-18(19)4-10-24(36)34-13-11-22(12-14-34)33(2)39(37,38)23-8-6-21(26)7-9-23/h3-10,15,22H,11-14,16H2,1-2H3/b10-4+
InChIKeyJWFXSEKVFVDPFC-ONNFQVAWSA-N
XLogP3.51
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.58
LogP ≤ 53.51
H-Bond Donors ≤ 50
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 4-fluoro-N-methyl-N-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-methyl-N-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]benzenesulfonamide (CID 90647073) is 4-fluoro-N-methyl-N-[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 4-fluoro-N-methyl-N-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-methyl-N-[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(N(C)S(=O)(=O)c3ccc(F)cc3)CC2)n1.
What is the InChIKey of 4-fluoro-N-methyl-N-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is JWFXSEKVFVDPFC-ONNFQVAWSA-N. The full InChI is InChI=1S/C25H26F4N6O3S/c1-17-30-32-35(31-17)16-19-15-20(25(27,28)29)5-3-18(19)4-10-24(36)34-13-11-22(12-14-34)33(2)39(37,38)23-8-6-21(26)7-9-23/h3-10,15,22H,11-14,16H2,1-2H3/b10-4+.
What are the key properties of 4-fluoro-N-methyl-N-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]benzenesulfonamide?
4-fluoro-N-methyl-N-[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 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-N-[1-[(E)-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 90647073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).