2-benzyl-4-(1-phenyltetrazol-5-yl)sulfonyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanenitrile

C25H20F3N5O4S2 — CID 162539192

IUPAC2-benzyl-4-(1-phenyltetrazol-5-yl)sulfonyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanenitrile
SMILESN#CC(CCS(=O)(=O)c1nnnn1-c1ccccc1)(Cc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H20F3N5O4S2/c26-25(27,28)20-11-13-22(14-12-20)39(36,37)24(18-29,17-19-7-3-1-4-8-19)15-16-38(34,35)23-30-31-32-33(23)21-9-5-2-6-10-21/h1-14H,15-17H2
InChIKeyRHRDHTVTDOPBJE-UHFFFAOYSA-N
MW575.59 g/mol
LogP3.82
Rot. Bonds9

About 2-benzyl-4-(1-phenyltetrazol-5-yl)sulfonyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanenitrile

2-benzyl-4-(1-phenyltetrazol-5-yl)sulfonyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanenitrile (PubChem CID 162539192) has the molecular formula C25H20F3N5O4S2 and a molecular weight of 575.59 g/mol. Its IUPAC name is 2-benzyl-4-(1-phenyltetrazol-5-yl)sulfonyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanenitrile.

Molecular Properties

Compound Name2-benzyl-4-(1-phenyltetrazol-5-yl)sulfonyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanenitrile
PubChem CID162539192
Molecular FormulaC25H20F3N5O4S2
Molecular Weight575.59 g/mol
Exact Mass575.09
IUPAC Name2-benzyl-4-(1-phenyltetrazol-5-yl)sulfonyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanenitrile
SMILESN#CC(CCS(=O)(=O)c1nnnn1-c1ccccc1)(Cc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H20F3N5O4S2/c26-25(27,28)20-11-13-22(14-12-20)39(36,37)24(18-29,17-19-7-3-1-4-8-19)15-16-38(34,35)23-30-31-32-33(23)21-9-5-2-6-10-21/h1-14H,15-17H2
InChIKeyRHRDHTVTDOPBJE-UHFFFAOYSA-N
XLogP3.82
TPSA135.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.59
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(1-phenyltetrazol-5-yl)sulfonyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanenitrile?
The IUPAC name of 2-benzyl-4-(1-phenyltetrazol-5-yl)sulfonyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanenitrile (CID 162539192) is 2-benzyl-4-(1-phenyltetrazol-5-yl)sulfonyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanenitrile.
What is the SMILES notation for 2-benzyl-4-(1-phenyltetrazol-5-yl)sulfonyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanenitrile?
The canonical SMILES for 2-benzyl-4-(1-phenyltetrazol-5-yl)sulfonyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanenitrile is N#CC(CCS(=O)(=O)c1nnnn1-c1ccccc1)(Cc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-benzyl-4-(1-phenyltetrazol-5-yl)sulfonyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanenitrile?
The InChIKey is RHRDHTVTDOPBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O4S2/c26-25(27,28)20-11-13-22(14-12-20)39(36,37)24(18-29,17-19-7-3-1-4-8-19)15-16-38(34,35)23-30-31-32-33(23)21-9-5-2-6-10-21/h1-14H,15-17H2.
What are the key properties of 2-benzyl-4-(1-phenyltetrazol-5-yl)sulfonyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanenitrile?
2-benzyl-4-(1-phenyltetrazol-5-yl)sulfonyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanenitrile has a molecular weight of 575.59 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(1-phenyltetrazol-5-yl)sulfonyl-2-[4-(trifluoromethyl)phenyl]sulfonylbutanenitrile is sourced from PubChem (CID 162539192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).