N-(4-cyano-2,5-difluorophenyl)-N-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methanesulfonamide

C16H9F5N6O2S — CID 54097394

IUPACN-(4-cyano-2,5-difluorophenyl)-N-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methanesulfonamide
SMILESCS(=O)(=O)N(c1cc(F)c(C#N)cc1F)c1nnnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H9F5N6O2S/c1-30(28,29)27(14-7-12(17)9(8-22)6-13(14)18)15-23-24-25-26(15)11-4-2-10(3-5-11)16(19,20)21/h2-7H,1H3
InChIKeyMYBROHDGUVMTOH-UHFFFAOYSA-N
MW444.35 g/mol
LogP2.93
Rot. Bonds4

About N-(4-cyano-2,5-difluorophenyl)-N-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methanesulfonamide

N-(4-cyano-2,5-difluorophenyl)-N-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methanesulfonamide (PubChem CID 54097394) has the molecular formula C16H9F5N6O2S and a molecular weight of 444.35 g/mol. Its IUPAC name is N-(4-cyano-2,5-difluorophenyl)-N-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-(4-cyano-2,5-difluorophenyl)-N-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methanesulfonamide
PubChem CID54097394
Molecular FormulaC16H9F5N6O2S
Molecular Weight444.35 g/mol
Exact Mass444.04
IUPAC NameN-(4-cyano-2,5-difluorophenyl)-N-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methanesulfonamide
SMILESCS(=O)(=O)N(c1cc(F)c(C#N)cc1F)c1nnnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H9F5N6O2S/c1-30(28,29)27(14-7-12(17)9(8-22)6-13(14)18)15-23-24-25-26(15)11-4-2-10(3-5-11)16(19,20)21/h2-7H,1H3
InChIKeyMYBROHDGUVMTOH-UHFFFAOYSA-N
XLogP2.93
TPSA104.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.35
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-2,5-difluorophenyl)-N-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methanesulfonamide?
The IUPAC name of N-(4-cyano-2,5-difluorophenyl)-N-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methanesulfonamide (CID 54097394) is N-(4-cyano-2,5-difluorophenyl)-N-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methanesulfonamide.
What is the SMILES notation for N-(4-cyano-2,5-difluorophenyl)-N-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methanesulfonamide?
The canonical SMILES for N-(4-cyano-2,5-difluorophenyl)-N-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methanesulfonamide is CS(=O)(=O)N(c1cc(F)c(C#N)cc1F)c1nnnn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(4-cyano-2,5-difluorophenyl)-N-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methanesulfonamide?
The InChIKey is MYBROHDGUVMTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F5N6O2S/c1-30(28,29)27(14-7-12(17)9(8-22)6-13(14)18)15-23-24-25-26(15)11-4-2-10(3-5-11)16(19,20)21/h2-7H,1H3.
What are the key properties of N-(4-cyano-2,5-difluorophenyl)-N-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methanesulfonamide?
N-(4-cyano-2,5-difluorophenyl)-N-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methanesulfonamide has a molecular weight of 444.35 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-2,5-difluorophenyl)-N-[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methanesulfonamide is sourced from PubChem (CID 54097394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).