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

C17H18F3N7O7S2 — CID 171923601

IUPAC6-(2-aminoethylsulfonyl)-3-[5-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESNCCS(=O)(=O)c1ccc(-c2cncc(CO)c2)c(-c2nn[nH]n2)c1S(N)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17N7O5S2.C2HF3O2/c16-3-4-28(24,25)12-2-1-11(10-5-9(8-23)6-18-7-10)13(14(12)29(17,26)27)15-19-21-22-20-15;3-2(4,5)1(6)7/h1-2,5-7,23H,3-4,8,16H2,(H2,17,26,27)(H,19,20,21,22);(H,6,7)
InChIKeyBUGZRYOOGFYAAJ-UHFFFAOYSA-N
MW553.50 g/mol
LogP-0.57
Rot. Bonds7

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

6-(2-aminoethylsulfonyl)-3-[5-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 171923601) has the molecular formula C17H18F3N7O7S2 and a molecular weight of 553.50 g/mol. Its IUPAC name is 6-(2-aminoethylsulfonyl)-3-[5-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(2-aminoethylsulfonyl)-3-[5-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID171923601
Molecular FormulaC17H18F3N7O7S2
Molecular Weight553.50 g/mol
Exact Mass553.07
IUPAC Name6-(2-aminoethylsulfonyl)-3-[5-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESNCCS(=O)(=O)c1ccc(-c2cncc(CO)c2)c(-c2nn[nH]n2)c1S(N)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17N7O5S2.C2HF3O2/c16-3-4-28(24,25)12-2-1-11(10-5-9(8-23)6-18-7-10)13(14(12)29(17,26)27)15-19-21-22-20-15;3-2(4,5)1(6)7/h1-2,5-7,23H,3-4,8,16H2,(H2,17,26,27)(H,19,20,21,22);(H,6,7)
InChIKeyBUGZRYOOGFYAAJ-UHFFFAOYSA-N
XLogP-0.57
TPSA245.20 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.50
LogP ≤ 5-0.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 6-(2-aminoethylsulfonyl)-3-[5-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethylsulfonyl)-3-[5-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(2-aminoethylsulfonyl)-3-[5-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 171923601) is 6-(2-aminoethylsulfonyl)-3-[5-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(2-aminoethylsulfonyl)-3-[5-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(2-aminoethylsulfonyl)-3-[5-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is NCCS(=O)(=O)c1ccc(-c2cncc(CO)c2)c(-c2nn[nH]n2)c1S(N)(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(2-aminoethylsulfonyl)-3-[5-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is BUGZRYOOGFYAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O5S2.C2HF3O2/c16-3-4-28(24,25)12-2-1-11(10-5-9(8-23)6-18-7-10)13(14(12)29(17,26)27)15-19-21-22-20-15;3-2(4,5)1(6)7/h1-2,5-7,23H,3-4,8,16H2,(H2,17,26,27)(H,19,20,21,22);(H,6,7).
What are the key properties of 6-(2-aminoethylsulfonyl)-3-[5-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
6-(2-aminoethylsulfonyl)-3-[5-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 553.50 g/mol, XLogP of -0.57, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethylsulfonyl)-3-[5-(hydroxymethyl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171923601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).