3-(6-amino-3-pyridinyl)-6-piperazin-1-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide

C16H19N9O4S2 — CID 135311532

IUPAC3-(6-amino-3-pyridinyl)-6-piperazin-1-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNc1ccc(-c2ccc(S(=O)(=O)N3CCNCC3)c(S(N)(=O)=O)c2-c2nn[nH]n2)cn1
InChIInChI=1S/C16H19N9O4S2/c17-13-4-1-10(9-20-13)11-2-3-12(31(28,29)25-7-5-19-6-8-25)15(30(18,26)27)14(11)16-21-23-24-22-16/h1-4,9,19H,5-8H2,(H2,17,20)(H2,18,26,27)(H,21,22,23,24)
InChIKeyKCGYMVKIHZQNLT-UHFFFAOYSA-N
MW465.52 g/mol
LogP-1.25
Rot. Bonds5

About 3-(6-amino-3-pyridinyl)-6-piperazin-1-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide

3-(6-amino-3-pyridinyl)-6-piperazin-1-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 135311532) has the molecular formula C16H19N9O4S2 and a molecular weight of 465.52 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-6-piperazin-1-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(6-amino-3-pyridinyl)-6-piperazin-1-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID135311532
Molecular FormulaC16H19N9O4S2
Molecular Weight465.52 g/mol
Exact Mass465.10
IUPAC Name3-(6-amino-3-pyridinyl)-6-piperazin-1-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNc1ccc(-c2ccc(S(=O)(=O)N3CCNCC3)c(S(N)(=O)=O)c2-c2nn[nH]n2)cn1
InChIInChI=1S/C16H19N9O4S2/c17-13-4-1-10(9-20-13)11-2-3-12(31(28,29)25-7-5-19-6-8-25)15(30(18,26)27)14(11)16-21-23-24-22-16/h1-4,9,19H,5-8H2,(H2,17,20)(H2,18,26,27)(H,21,22,23,24)
InChIKeyKCGYMVKIHZQNLT-UHFFFAOYSA-N
XLogP-1.25
TPSA202.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

3-(6-amino-3-pyridinyl)-6-(piperidin-4-ylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266264
4-(6-amino-3-pyridinyl)-1-N-[(3-aminopyrrolidin-3-yl)methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310764
6-[(4-aminocyclohexyl)methyl]-3-(6-amino-3-pyridinyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266265
3-(6-amino-3-pyridinyl)-6-(2-cyclohexylethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 122694450
bis(3-(6-amino-3-pyridinyl)-6-[(4-ethylcyclohexyl)methyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide);bis(3-(6-amino-3-pyridinyl)-6-[2-(4-methylcyclohexyl)ethyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide);3-(6-amino-3-pyridinyl)-6-[(4-methylcyclohexyl)methyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;3-(6-amino-3-pyridinyl)-6-(piperidin-4-ylmethyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 158048003
3-(4-piperazin-1-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266386
S-[3-(6-amino-3-pyridinyl)-6-methylsulfinyl-2-(2H-tetrazol-5-yl)phenyl]thiohydroxylamine
CID 145214498
6-(2-aminoethylsulfonyl)-3-(2-oxo-1H-pyrimidin-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135149948
6-(2-aminoethylsulfonyl)-3-[6-(3-isocyanoazetidin-3-yl)-3-pyridinyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 140880924
6-(azetidin-3-ylsulfonyl)-3-[2-(methylamino)pyrimidin-5-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;methane
CID 145214723
4-(2-amino-1,3-thiazol-5-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 138610697
6-(azetidin-3-ylsulfonyl)-3-furo[3,2-b]pyridin-6-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135150316

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-3-pyridinyl)-6-piperazin-1-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-(6-amino-3-pyridinyl)-6-piperazin-1-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 135311532) is 3-(6-amino-3-pyridinyl)-6-piperazin-1-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-(6-amino-3-pyridinyl)-6-piperazin-1-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-(6-amino-3-pyridinyl)-6-piperazin-1-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide is Nc1ccc(-c2ccc(S(=O)(=O)N3CCNCC3)c(S(N)(=O)=O)c2-c2nn[nH]n2)cn1.
What is the InChIKey of 3-(6-amino-3-pyridinyl)-6-piperazin-1-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is KCGYMVKIHZQNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N9O4S2/c17-13-4-1-10(9-20-13)11-2-3-12(31(28,29)25-7-5-19-6-8-25)15(30(18,26)27)14(11)16-21-23-24-22-16/h1-4,9,19H,5-8H2,(H2,17,20)(H2,18,26,27)(H,21,22,23,24).
What are the key properties of 3-(6-amino-3-pyridinyl)-6-piperazin-1-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-(6-amino-3-pyridinyl)-6-piperazin-1-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 465.52 g/mol, XLogP of -1.25, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-3-pyridinyl)-6-piperazin-1-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 135311532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).