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

C19H22N10O4S2 — CID 135149999

IUPAC4-(2-amino-1H-benzimidazol-4-yl)-1-N-methyl-1-N-[(3S)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESCN([C@H]1CCNC1)S(=O)(=O)c1ccc(-c2cccc3[nH]c(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C19H22N10O4S2/c1-29(10-7-8-22-9-10)35(32,33)14-6-5-11(12-3-2-4-13-16(12)24-19(20)23-13)15(17(14)34(21,30)31)18-25-27-28-26-18/h2-6,10,22H,7-9H2,1H3,(H3,20,23,24)(H2,21,30,31)(H,25,26,27,28)/t10-/m0/s1
InChIKeyRHVHJNVUWWXGLK-JTQLQIEISA-N
MW518.59 g/mol
LogP-0.38
Rot. Bonds6

About 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

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 (PubChem CID 135149999) has the molecular formula C19H22N10O4S2 and a molecular weight of 518.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(2-amino-1H-benzimidazol-4-yl)-1-N-methyl-1-N-[(3S)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID135149999
Molecular FormulaC19H22N10O4S2
Molecular Weight518.59 g/mol
Exact Mass518.13
IUPAC Name4-(2-amino-1H-benzimidazol-4-yl)-1-N-methyl-1-N-[(3S)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESCN([C@H]1CCNC1)S(=O)(=O)c1ccc(-c2cccc3[nH]c(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C19H22N10O4S2/c1-29(10-7-8-22-9-10)35(32,33)14-6-5-11(12-3-2-4-13-16(12)24-19(20)23-13)15(17(14)34(21,30)31)18-25-27-28-26-18/h2-6,10,22H,7-9H2,1H3,(H3,20,23,24)(H2,21,30,31)(H,25,26,27,28)/t10-/m0/s1
InChIKeyRHVHJNVUWWXGLK-JTQLQIEISA-N
XLogP-0.38
TPSA218.73 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 5-0.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

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-(1-aminoethyl)-1H-benzimidazol-4-yl]-1-N-[(3R)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310933
3-(2-amino-1H-benzimidazol-4-yl)-6-[4-(methylamino)cyclohexyl]sulfanyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 145214935
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
3-(2-amino-1H-benzimidazol-4-yl)-6-[(3S)-pyrrolidin-3-yl]sulfonyl-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 159946543
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-(4-aminocyclohexyl)sulfanyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;propa-1,2-diene
CID 145214925
3-(2-amino-1H-benzimidazol-4-yl)-6-[(3R,5S)-5-(aminomethyl)pyrrolidin-3-yl]sulfinamoyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135310920
3-(2-amino-1,3-benzoxazol-4-yl)-6-pyrrolidin-3-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135149629
3-(2-amino-6-fluoro-1H-benzimidazol-4-yl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135149657
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-(azetidin-1-ium-3-yl)-1-N-methyl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;2,2,2-trifluoroacetate
CID 135311036

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN([C@H]1CCNC1)S(=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-methyl-1-N-[(3S)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is RHVHJNVUWWXGLK-JTQLQIEISA-N. The full InChI is InChI=1S/C19H22N10O4S2/c1-29(10-7-8-22-9-10)35(32,33)14-6-5-11(12-3-2-4-13-16(12)24-19(20)23-13)15(17(14)34(21,30)31)18-25-27-28-26-18/h2-6,10,22H,7-9H2,1H3,(H3,20,23,24)(H2,21,30,31)(H,25,26,27,28)/t10-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 518.59 g/mol, XLogP of -0.38, 6 rotatable bonds, 5 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-methyl-1-N-[(3S)-pyrrolidin-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 135149999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).