6-(2-aminoethylsulfonyl)-3-(6-cyano-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C17H15F3N8O6S2 — CID 171923348

IUPAC6-(2-aminoethylsulfonyl)-3-(6-cyano-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(-c2ccc(S(=O)(=O)CCN)c(S(N)(=O)=O)c2-c2nn[nH]n2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H14N8O4S2.C2HF3O2/c16-5-6-28(24,25)12-4-3-11(9-1-2-10(7-17)19-8-9)13(14(12)29(18,26)27)15-20-22-23-21-15;3-2(4,5)1(6)7/h1-4,8H,5-6,16H2,(H2,18,26,27)(H,20,21,22,23);(H,6,7)
InChIKeyXQNZECBRCRMAPN-UHFFFAOYSA-N
MW548.49 g/mol
LogP-0.19
Rot. Bonds6

About 6-(2-aminoethylsulfonyl)-3-(6-cyano-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid

6-(2-aminoethylsulfonyl)-3-(6-cyano-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 171923348) has the molecular formula C17H15F3N8O6S2 and a molecular weight of 548.49 g/mol. Its IUPAC name is 6-(2-aminoethylsulfonyl)-3-(6-cyano-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(2-aminoethylsulfonyl)-3-(6-cyano-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID171923348
Molecular FormulaC17H15F3N8O6S2
Molecular Weight548.49 g/mol
Exact Mass548.05
IUPAC Name6-(2-aminoethylsulfonyl)-3-(6-cyano-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(-c2ccc(S(=O)(=O)CCN)c(S(N)(=O)=O)c2-c2nn[nH]n2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H14N8O4S2.C2HF3O2/c16-5-6-28(24,25)12-4-3-11(9-1-2-10(7-17)19-8-9)13(14(12)29(18,26)27)15-20-22-23-21-15;3-2(4,5)1(6)7/h1-4,8H,5-6,16H2,(H2,18,26,27)(H,20,21,22,23);(H,6,7)
InChIKeyXQNZECBRCRMAPN-UHFFFAOYSA-N
XLogP-0.19
TPSA248.76 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.49
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethylsulfonyl)-3-(6-cyano-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(2-aminoethylsulfonyl)-3-(6-cyano-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 171923348) is 6-(2-aminoethylsulfonyl)-3-(6-cyano-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(2-aminoethylsulfonyl)-3-(6-cyano-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(2-aminoethylsulfonyl)-3-(6-cyano-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is N#Cc1ccc(-c2ccc(S(=O)(=O)CCN)c(S(N)(=O)=O)c2-c2nn[nH]n2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(2-aminoethylsulfonyl)-3-(6-cyano-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is XQNZECBRCRMAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N8O4S2.C2HF3O2/c16-5-6-28(24,25)12-4-3-11(9-1-2-10(7-17)19-8-9)13(14(12)29(18,26)27)15-20-22-23-21-15;3-2(4,5)1(6)7/h1-4,8H,5-6,16H2,(H2,18,26,27)(H,20,21,22,23);(H,6,7).
What are the key properties of 6-(2-aminoethylsulfonyl)-3-(6-cyano-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
6-(2-aminoethylsulfonyl)-3-(6-cyano-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 548.49 g/mol, XLogP of -0.19, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethylsulfonyl)-3-(6-cyano-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171923348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).