3-fluoro-4-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]azetidin-3-yl]sulfonylbenzenesulfonamide

C22H22F4N6O5S2 — CID 135331063

IUPAC3-fluoro-4-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]azetidin-3-yl]sulfonylbenzenesulfonamide
SMILESCc1nnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CC(S(=O)(=O)c3ccc(S(N)(=O)=O)cc3F)C2)n1
InChIInChI=1S/C22H22F4N6O5S2/c1-13-28-30-32(29-13)10-15-8-16(22(24,25)26)4-2-14(15)3-7-21(33)31-11-18(12-31)38(34,35)20-6-5-17(9-19(20)23)39(27,36)37/h2,4-6,8-9,18H,3,7,10-12H2,1H3,(H2,27,36,37)
InChIKeyZVQCTFSUZGCCIM-UHFFFAOYSA-N
MW590.58 g/mol
LogP1.45
Rot. Bonds8

About 3-fluoro-4-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]azetidin-3-yl]sulfonylbenzenesulfonamide

3-fluoro-4-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]azetidin-3-yl]sulfonylbenzenesulfonamide (PubChem CID 135331063) has the molecular formula C22H22F4N6O5S2 and a molecular weight of 590.58 g/mol. Its IUPAC name is 3-fluoro-4-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]azetidin-3-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]azetidin-3-yl]sulfonylbenzenesulfonamide
PubChem CID135331063
Molecular FormulaC22H22F4N6O5S2
Molecular Weight590.58 g/mol
Exact Mass590.10
IUPAC Name3-fluoro-4-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]azetidin-3-yl]sulfonylbenzenesulfonamide
SMILESCc1nnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CC(S(=O)(=O)c3ccc(S(N)(=O)=O)cc3F)C2)n1
InChIInChI=1S/C22H22F4N6O5S2/c1-13-28-30-32(29-13)10-15-8-16(22(24,25)26)4-2-14(15)3-7-21(33)31-11-18(12-31)38(34,35)20-6-5-17(9-19(20)23)39(27,36)37/h2,4-6,8-9,18H,3,7,10-12H2,1H3,(H2,27,36,37)
InChIKeyZVQCTFSUZGCCIM-UHFFFAOYSA-N
XLogP1.45
TPSA158.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.58
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]azetidin-3-yl]sulfonylbenzenesulfonamide?
The IUPAC name of 3-fluoro-4-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]azetidin-3-yl]sulfonylbenzenesulfonamide (CID 135331063) is 3-fluoro-4-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]azetidin-3-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]azetidin-3-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for 3-fluoro-4-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]azetidin-3-yl]sulfonylbenzenesulfonamide is Cc1nnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CC(S(=O)(=O)c3ccc(S(N)(=O)=O)cc3F)C2)n1.
What is the InChIKey of 3-fluoro-4-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]azetidin-3-yl]sulfonylbenzenesulfonamide?
The InChIKey is ZVQCTFSUZGCCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N6O5S2/c1-13-28-30-32(29-13)10-15-8-16(22(24,25)26)4-2-14(15)3-7-21(33)31-11-18(12-31)38(34,35)20-6-5-17(9-19(20)23)39(27,36)37/h2,4-6,8-9,18H,3,7,10-12H2,1H3,(H2,27,36,37).
What are the key properties of 3-fluoro-4-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]azetidin-3-yl]sulfonylbenzenesulfonamide?
3-fluoro-4-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]azetidin-3-yl]sulfonylbenzenesulfonamide has a molecular weight of 590.58 g/mol, XLogP of 1.45, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-[3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]azetidin-3-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 135331063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).