5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-N-methylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C18H19F3N8O7S2 — CID 171923611

IUPAC5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-N-methylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1ccc(-c2ccc(S(=O)(=O)CCN)c(S(N)(=O)=O)c2-c2nn[nH]n2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N8O5S2.C2HF3O2/c1-19-16(25)11-4-2-9(8-20-11)10-3-5-12(30(26,27)7-6-17)14(31(18,28)29)13(10)15-21-23-24-22-15;3-2(4,5)1(6)7/h2-5,8H,6-7,17H2,1H3,(H,19,25)(H2,18,28,29)(H,21,22,23,24);(H,6,7)
InChIKeyYWSZBFGKBDQYCB-UHFFFAOYSA-N
MW580.53 g/mol
LogP-0.70
Rot. Bonds7

About 5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-N-methylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid

5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-N-methylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171923611) has the molecular formula C18H19F3N8O7S2 and a molecular weight of 580.53 g/mol. Its IUPAC name is 5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-N-methylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-N-methylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID171923611
Molecular FormulaC18H19F3N8O7S2
Molecular Weight580.53 g/mol
Exact Mass580.08
IUPAC Name5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-N-methylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1ccc(-c2ccc(S(=O)(=O)CCN)c(S(N)(=O)=O)c2-c2nn[nH]n2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N8O5S2.C2HF3O2/c1-19-16(25)11-4-2-9(8-20-11)10-3-5-12(30(26,27)7-6-17)14(31(18,28)29)13(10)15-21-23-24-22-15;3-2(4,5)1(6)7/h2-5,8H,6-7,17H2,1H3,(H,19,25)(H2,18,28,29)(H,21,22,23,24);(H,6,7)
InChIKeyYWSZBFGKBDQYCB-UHFFFAOYSA-N
XLogP-0.70
TPSA254.07 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.53
LogP ≤ 5-0.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-N-methylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-N-methylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 171923611) is 5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-N-methylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-N-methylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-N-methylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)c1ccc(-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 5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-N-methylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is YWSZBFGKBDQYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N8O5S2.C2HF3O2/c1-19-16(25)11-4-2-9(8-20-11)10-3-5-12(30(26,27)7-6-17)14(31(18,28)29)13(10)15-21-23-24-22-15;3-2(4,5)1(6)7/h2-5,8H,6-7,17H2,1H3,(H,19,25)(H2,18,28,29)(H,21,22,23,24);(H,6,7).
What are the key properties of 5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-N-methylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-N-methylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 580.53 g/mol, XLogP of -0.70, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-N-methylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171923611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).