1-N-(2-amino-3-hydroxypropyl)-4-(1H-benzimidazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C17H19N9O5S2 — CID 135311152

IUPAC1-N-(2-amino-3-hydroxypropyl)-4-(1H-benzimidazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNC(CO)CNS(=O)(=O)c1ccc(-c2cccc3[nH]cnc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C17H19N9O5S2/c18-9(7-27)6-22-33(30,31)13-5-4-10(11-2-1-3-12-15(11)21-8-20-12)14(16(13)32(19,28)29)17-23-25-26-24-17/h1-5,8-9,22,27H,6-7,18H2,(H,20,21)(H2,19,28,29)(H,23,24,25,26)
InChIKeyAZCKVKUWLPBOMP-UHFFFAOYSA-N
MW493.53 g/mol
LogP-1.34
Rot. Bonds8

About 1-N-(2-amino-3-hydroxypropyl)-4-(1H-benzimidazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

1-N-(2-amino-3-hydroxypropyl)-4-(1H-benzimidazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 135311152) has the molecular formula C17H19N9O5S2 and a molecular weight of 493.53 g/mol. Its IUPAC name is 1-N-(2-amino-3-hydroxypropyl)-4-(1H-benzimidazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name1-N-(2-amino-3-hydroxypropyl)-4-(1H-benzimidazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID135311152
Molecular FormulaC17H19N9O5S2
Molecular Weight493.53 g/mol
Exact Mass493.10
IUPAC Name1-N-(2-amino-3-hydroxypropyl)-4-(1H-benzimidazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNC(CO)CNS(=O)(=O)c1ccc(-c2cccc3[nH]cnc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C17H19N9O5S2/c18-9(7-27)6-22-33(30,31)13-5-4-10(11-2-1-3-12-15(11)21-8-20-12)14(16(13)32(19,28)29)17-23-25-26-24-17/h1-5,8-9,22,27H,6-7,18H2,(H,20,21)(H2,19,28,29)(H,23,24,25,26)
InChIKeyAZCKVKUWLPBOMP-UHFFFAOYSA-N
XLogP-1.34
TPSA235.72 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 5-1.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311053
4-(1H-benzimidazol-4-yl)-1-N-(piperazin-2-ylmethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311047
1-N-(2,3-diaminopropyl)-4-imidazo[1,2-a]pyridin-8-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310687
(2R)-2-amino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-hydroxypropanamide
CID 135311893
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(2-amino-3,3-difluoropropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;formic acid
CID 171930636
4-[2-(aminomethyl)-1H-benzimidazol-4-yl]-1-N-(1-aminopropan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311369
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-(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-1H-benzimidazol-4-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310679
1-N-[(2R)-1-amino-3-hydroxypropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311380
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
2-amino-3-[4-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]-1H-benzimidazol-2-yl]propanoic acid
CID 135149889

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-amino-3-hydroxypropyl)-4-(1H-benzimidazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 1-N-(2-amino-3-hydroxypropyl)-4-(1H-benzimidazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 135311152) is 1-N-(2-amino-3-hydroxypropyl)-4-(1H-benzimidazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 1-N-(2-amino-3-hydroxypropyl)-4-(1H-benzimidazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 1-N-(2-amino-3-hydroxypropyl)-4-(1H-benzimidazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is NC(CO)CNS(=O)(=O)c1ccc(-c2cccc3[nH]cnc23)c(-c2nn[nH]n2)c1S(N)(=O)=O.
What is the InChIKey of 1-N-(2-amino-3-hydroxypropyl)-4-(1H-benzimidazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is AZCKVKUWLPBOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N9O5S2/c18-9(7-27)6-22-33(30,31)13-5-4-10(11-2-1-3-12-15(11)21-8-20-12)14(16(13)32(19,28)29)17-23-25-26-24-17/h1-5,8-9,22,27H,6-7,18H2,(H,20,21)(H2,19,28,29)(H,23,24,25,26).
What are the key properties of 1-N-(2-amino-3-hydroxypropyl)-4-(1H-benzimidazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
1-N-(2-amino-3-hydroxypropyl)-4-(1H-benzimidazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 493.53 g/mol, XLogP of -1.34, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-amino-3-hydroxypropyl)-4-(1H-benzimidazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 135311152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).