2-amino-1-[4-(2-amino-3H-benzimidazol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]ethanesulfinate

C16H16N9O4S2- — CID 135150089

IUPAC2-amino-1-[4-(2-amino-3H-benzimidazol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]ethanesulfinate
SMILESNCC(c1ccc(-c2ccc3nc(N)[nH]c3c2)c(-c2nn[nH]n2)c1S(N)(=O)=O)S(=O)[O-]
InChIInChI=1S/C16H17N9O4S2/c17-6-12(30(26)27)9-3-2-8(7-1-4-10-11(5-7)21-16(18)20-10)13(14(9)31(19,28)29)15-22-24-25-23-15/h1-5,12H,6,17H2,(H,26,27)(H3,18,20,21)(H2,19,28,29)(H,22,23,24,25)/p-1
InChIKeyCCLRZYJHYWGYFJ-UHFFFAOYSA-M
MW462.50 g/mol
LogP-0.48
Rot. Bonds6

About 2-amino-1-[4-(2-amino-3H-benzimidazol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]ethanesulfinate

2-amino-1-[4-(2-amino-3H-benzimidazol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]ethanesulfinate (PubChem CID 135150089) has the molecular formula C16H16N9O4S2- and a molecular weight of 462.50 g/mol. Its IUPAC name is 2-amino-1-[4-(2-amino-3H-benzimidazol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]ethanesulfinate.

Molecular Properties

Compound Name2-amino-1-[4-(2-amino-3H-benzimidazol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]ethanesulfinate
PubChem CID135150089
Molecular FormulaC16H16N9O4S2-
Molecular Weight462.50 g/mol
Exact Mass462.08
IUPAC Name2-amino-1-[4-(2-amino-3H-benzimidazol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]ethanesulfinate
SMILESNCC(c1ccc(-c2ccc3nc(N)[nH]c3c2)c(-c2nn[nH]n2)c1S(N)(=O)=O)S(=O)[O-]
InChIInChI=1S/C16H17N9O4S2/c17-6-12(30(26)27)9-3-2-8(7-1-4-10-11(5-7)21-16(18)20-10)13(14(9)31(19,28)29)15-22-24-25-23-15/h1-5,12H,6,17H2,(H,26,27)(H3,18,20,21)(H2,19,28,29)(H,22,23,24,25)/p-1
InChIKeyCCLRZYJHYWGYFJ-UHFFFAOYSA-M
XLogP-0.48
TPSA235.47 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 5-0.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-[4-(2-carbamimidoyl-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]ethanesulfinate
CID 135150006
3-(2-amino-1,3-benzothiazol-6-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266297
6-bromo-3-(4-methylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266420
4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311053
3-[4-(aminomethyl)phenyl]-6-bromo-2-(2H-tetrazol-5-yl)benzenesulfonamide;ethane
CID 144893208
3-quinolin-6-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266312
6-[(2S)-3-amino-2-hydroxypropyl]sulfonyl-3-[3-(2-amino-1H-imidazol-5-yl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135150135
3-(1-aminoisoquinolin-7-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118257012
6-(2-aminoethylsulfinyl)-3-(4-oxo-3H-quinazolin-7-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 145214938
1-N-(2-aminoethyl)-4-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311115
6-(2-aminoethylsulfonyl)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135150221
3-(2-amino-1H-benzimidazol-4-yl)-6-[(3R,5S)-5-(aminomethyl)pyrrolidin-3-yl]sulfinamoyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135310920

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(2-amino-3H-benzimidazol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]ethanesulfinate?
The IUPAC name of 2-amino-1-[4-(2-amino-3H-benzimidazol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]ethanesulfinate (CID 135150089) is 2-amino-1-[4-(2-amino-3H-benzimidazol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]ethanesulfinate.
What is the SMILES notation for 2-amino-1-[4-(2-amino-3H-benzimidazol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]ethanesulfinate?
The canonical SMILES for 2-amino-1-[4-(2-amino-3H-benzimidazol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]ethanesulfinate is NCC(c1ccc(-c2ccc3nc(N)[nH]c3c2)c(-c2nn[nH]n2)c1S(N)(=O)=O)S(=O)[O-].
What is the InChIKey of 2-amino-1-[4-(2-amino-3H-benzimidazol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]ethanesulfinate?
The InChIKey is CCLRZYJHYWGYFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17N9O4S2/c17-6-12(30(26)27)9-3-2-8(7-1-4-10-11(5-7)21-16(18)20-10)13(14(9)31(19,28)29)15-22-24-25-23-15/h1-5,12H,6,17H2,(H,26,27)(H3,18,20,21)(H2,19,28,29)(H,22,23,24,25)/p-1.
What are the key properties of 2-amino-1-[4-(2-amino-3H-benzimidazol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]ethanesulfinate?
2-amino-1-[4-(2-amino-3H-benzimidazol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]ethanesulfinate has a molecular weight of 462.50 g/mol, XLogP of -0.48, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(2-amino-3H-benzimidazol-5-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]ethanesulfinate is sourced from PubChem (CID 135150089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).