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

C18H20N10O4S2 — CID 135310679

IUPAC4-(2-amino-1H-benzimidazol-4-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNc1nc2c(-c3ccc(S(=O)(=O)NC4CCNC4)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2[nH]1
InChIInChI=1S/C18H20N10O4S2/c19-18-22-12-3-1-2-11(15(12)23-18)10-4-5-13(34(31,32)26-9-6-7-21-8-9)16(33(20,29)30)14(10)17-24-27-28-25-17/h1-5,9,21,26H,6-8H2,(H3,19,22,23)(H2,20,29,30)(H,24,25,27,28)
InChIKeyLEJNHZRHSOULSO-UHFFFAOYSA-N
MW504.56 g/mol
LogP-0.72
Rot. Bonds6

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

4-(2-amino-1H-benzimidazol-4-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 135310679) has the molecular formula C18H20N10O4S2 and a molecular weight of 504.56 g/mol. Its IUPAC name is 4-(2-amino-1H-benzimidazol-4-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name4-(2-amino-1H-benzimidazol-4-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID135310679
Molecular FormulaC18H20N10O4S2
Molecular Weight504.56 g/mol
Exact Mass504.11
IUPAC Name4-(2-amino-1H-benzimidazol-4-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNc1nc2c(-c3ccc(S(=O)(=O)NC4CCNC4)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2[nH]1
InChIInChI=1S/C18H20N10O4S2/c19-18-22-12-3-1-2-11(15(12)23-18)10-4-5-13(34(31,32)26-9-6-7-21-8-9)16(33(20,29)30)14(10)17-24-27-28-25-17/h1-5,9,21,26H,6-8H2,(H3,19,22,23)(H2,20,29,30)(H,24,25,27,28)
InChIKeyLEJNHZRHSOULSO-UHFFFAOYSA-N
XLogP-0.72
TPSA227.52 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 5-0.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

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-[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311462
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
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-[(3S)-1-(2-aminoethyl)-1-methylpyrrolidin-1-ium-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311041
4-(1H-indazol-7-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311576
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-(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-1,3-thiazol-5-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 138610697
3-(2-amino-1H-benzimidazol-4-yl)-6-[4-(methylamino)cyclohexyl]sulfanyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 145214935
3-(2-amino-1H-benzimidazol-4-yl)-6-[(3R,5S)-5-(aminomethyl)pyrrolidin-3-yl]sulfinamoyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135310920
4-(1H-benzimidazol-4-yl)-1-N-(piperazin-2-ylmethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311047

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1H-benzimidazol-4-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 4-(2-amino-1H-benzimidazol-4-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 135310679) is 4-(2-amino-1H-benzimidazol-4-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 4-(2-amino-1H-benzimidazol-4-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 4-(2-amino-1H-benzimidazol-4-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is Nc1nc2c(-c3ccc(S(=O)(=O)NC4CCNC4)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2[nH]1.
What is the InChIKey of 4-(2-amino-1H-benzimidazol-4-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is LEJNHZRHSOULSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N10O4S2/c19-18-22-12-3-1-2-11(15(12)23-18)10-4-5-13(34(31,32)26-9-6-7-21-8-9)16(33(20,29)30)14(10)17-24-27-28-25-17/h1-5,9,21,26H,6-8H2,(H3,19,22,23)(H2,20,29,30)(H,24,25,27,28).
What are the key properties of 4-(2-amino-1H-benzimidazol-4-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
4-(2-amino-1H-benzimidazol-4-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 504.56 g/mol, XLogP of -0.72, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1H-benzimidazol-4-yl)-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 135310679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).