4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C17H21N11O4S2 — CID 135311053

IUPAC4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNC[C@@H](N)CNS(=O)(=O)c1ccc(-c2cccc3[nH]c(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C17H21N11O4S2/c18-6-8(19)7-22-34(31,32)12-5-4-9(10-2-1-3-11-14(10)24-17(20)23-11)13(15(12)33(21,29)30)16-25-27-28-26-16/h1-5,8,22H,6-7,18-19H2,(H3,20,23,24)(H2,21,29,30)(H,25,26,27,28)/t8-/m1/s1
InChIKeyXBTNMJXWTUCPMA-MRVPVSSYSA-N
MW507.56 g/mol
LogP-1.80
Rot. Bonds8

About 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 135311053) has the molecular formula C17H21N11O4S2 and a molecular weight of 507.56 g/mol. Its IUPAC name is 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID135311053
Molecular FormulaC17H21N11O4S2
Molecular Weight507.56 g/mol
Exact Mass507.12
IUPAC Name4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNC[C@@H](N)CNS(=O)(=O)c1ccc(-c2cccc3[nH]c(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C17H21N11O4S2/c18-6-8(19)7-22-34(31,32)12-5-4-9(10-2-1-3-11-14(10)24-17(20)23-11)13(15(12)33(21,29)30)16-25-27-28-26-16/h1-5,8,22H,6-7,18-19H2,(H3,20,23,24)(H2,21,29,30)(H,25,26,27,28)/t8-/m1/s1
InChIKeyXBTNMJXWTUCPMA-MRVPVSSYSA-N
XLogP-1.80
TPSA267.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500507.56
LogP ≤ 5-1.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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Related Compounds

1-N-(2-amino-3-hydroxypropyl)-4-(1H-benzimidazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311152
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-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
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
1-N-(2,3-diaminopropyl)-4-imidazo[1,2-a]pyridin-8-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310687
4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(3S)-1-(2-aminoethyl)-1-methylpyrrolidin-1-ium-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311041
3-(2-amino-1H-benzimidazol-4-yl)-6-[1-(2-aminoethyl)piperidin-4-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135150102
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
3-(2-amino-1H-benzimidazol-4-yl)-6-[4-(methylamino)cyclohexyl]sulfanyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 145214935
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
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 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 135311053) is 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is NC[C@@H](N)CNS(=O)(=O)c1ccc(-c2cccc3[nH]c(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O.
What is the InChIKey of 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is XBTNMJXWTUCPMA-MRVPVSSYSA-N. The full InChI is InChI=1S/C17H21N11O4S2/c18-6-8(19)7-22-34(31,32)12-5-4-9(10-2-1-3-11-14(10)24-17(20)23-11)13(15(12)33(21,29)30)16-25-27-28-26-16/h1-5,8,22H,6-7,18-19H2,(H3,20,23,24)(H2,21,29,30)(H,25,26,27,28)/t8-/m1/s1.
What are the key properties of 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 507.56 g/mol, XLogP of -1.80, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 135311053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).