4-(1H-indazol-7-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C18H19N9O4S2 — CID 135311576

IUPAC4-(1H-indazol-7-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNS(=O)(=O)c1c(S(=O)(=O)NC2CCNC2)ccc(-c2cccc3cn[nH]c23)c1-c1nn[nH]n1
InChIInChI=1S/C18H19N9O4S2/c19-32(28,29)17-14(33(30,31)25-11-6-7-20-9-11)5-4-12(15(17)18-23-26-27-24-18)13-3-1-2-10-8-21-22-16(10)13/h1-5,8,11,20,25H,6-7,9H2,(H,21,22)(H2,19,28,29)(H,23,24,26,27)
InChIKeyGDJXWHAPBJZDJG-UHFFFAOYSA-N
MW489.54 g/mol
LogP-0.30
Rot. Bonds6

About 4-(1H-indazol-7-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

4-(1H-indazol-7-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 135311576) has the molecular formula C18H19N9O4S2 and a molecular weight of 489.54 g/mol. Its IUPAC name is 4-(1H-indazol-7-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name4-(1H-indazol-7-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID135311576
Molecular FormulaC18H19N9O4S2
Molecular Weight489.54 g/mol
Exact Mass489.10
IUPAC Name4-(1H-indazol-7-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNS(=O)(=O)c1c(S(=O)(=O)NC2CCNC2)ccc(-c2cccc3cn[nH]c23)c1-c1nn[nH]n1
InChIInChI=1S/C18H19N9O4S2/c19-32(28,29)17-14(33(30,31)25-11-6-7-20-9-11)5-4-12(15(17)18-23-26-27-24-18)13-3-1-2-10-8-21-22-16(10)13/h1-5,8,11,20,25H,6-7,9H2,(H,21,22)(H2,19,28,29)(H,23,24,26,27)
InChIKeyGDJXWHAPBJZDJG-UHFFFAOYSA-N
XLogP-0.30
TPSA201.50 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 5-0.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

4-(2-amino-1H-benzimidazol-4-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310679
4-[2-(1-aminoethyl)-1H-benzimidazol-4-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310933
4-(2-amino-1,3-thiazol-5-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 138610697
4-[3-[[4-(aminomethyl)-1,3-thiazol-2-yl]amino]phenyl]-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311867
4-(1H-imidazol-5-ylmethylamino)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 139310489
4-[3-(dimethylamino)-3-methylazetidin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 155089259
4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 155089323
4-(4,6-dimethyl-2,3-dihydropyrrolo[3,2-c]pyridin-1-yl)-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 155338609
4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311462
8-[4-[[(3R)-pyrrolidin-3-yl]sulfamoyl]-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-6,7-dihydro-5H-imidazo[1,2-a]pyrimidine-2-carboxylic acid
CID 155338611
4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3R,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310673
4-(2-amino-1H-benzimidazol-4-yl)-1-N-methyl-1-N-[(3S)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135149999

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indazol-7-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 4-(1H-indazol-7-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 135311576) is 4-(1H-indazol-7-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 4-(1H-indazol-7-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 4-(1H-indazol-7-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is NS(=O)(=O)c1c(S(=O)(=O)NC2CCNC2)ccc(-c2cccc3cn[nH]c23)c1-c1nn[nH]n1.
What is the InChIKey of 4-(1H-indazol-7-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is GDJXWHAPBJZDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N9O4S2/c19-32(28,29)17-14(33(30,31)25-11-6-7-20-9-11)5-4-12(15(17)18-23-26-27-24-18)13-3-1-2-10-8-21-22-16(10)13/h1-5,8,11,20,25H,6-7,9H2,(H,21,22)(H2,19,28,29)(H,23,24,26,27).
What are the key properties of 4-(1H-indazol-7-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
4-(1H-indazol-7-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 489.54 g/mol, XLogP of -0.30, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indazol-7-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 135311576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).