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

C19H22N10O4S2 — CID 135311047

IUPAC4-(1H-benzimidazol-4-yl)-1-N-(piperazin-2-ylmethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNS(=O)(=O)c1c(S(=O)(=O)NCC2CNCCN2)ccc(-c2cccc3[nH]cnc23)c1-c1nn[nH]n1
InChIInChI=1S/C19H22N10O4S2/c20-34(30,31)18-15(35(32,33)25-9-11-8-21-6-7-22-11)5-4-12(16(18)19-26-28-29-27-19)13-2-1-3-14-17(13)24-10-23-14/h1-5,10-11,21-22,25H,6-9H2,(H,23,24)(H2,20,30,31)(H,26,27,28,29)
InChIKeyBYOIHNHEFHNPER-UHFFFAOYSA-N
MW518.59 g/mol
LogP-1.10
Rot. Bonds7

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

4-(1H-benzimidazol-4-yl)-1-N-(piperazin-2-ylmethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 135311047) has the molecular formula C19H22N10O4S2 and a molecular weight of 518.59 g/mol. Its IUPAC name is 4-(1H-benzimidazol-4-yl)-1-N-(piperazin-2-ylmethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name4-(1H-benzimidazol-4-yl)-1-N-(piperazin-2-ylmethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID135311047
Molecular FormulaC19H22N10O4S2
Molecular Weight518.59 g/mol
Exact Mass518.13
IUPAC Name4-(1H-benzimidazol-4-yl)-1-N-(piperazin-2-ylmethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNS(=O)(=O)c1c(S(=O)(=O)NCC2CNCCN2)ccc(-c2cccc3[nH]cnc23)c1-c1nn[nH]n1
InChIInChI=1S/C19H22N10O4S2/c20-34(30,31)18-15(35(32,33)25-9-11-8-21-6-7-22-11)5-4-12(16(18)19-26-28-29-27-19)13-2-1-3-14-17(13)24-10-23-14/h1-5,10-11,21-22,25H,6-9H2,(H,23,24)(H2,20,30,31)(H,26,27,28,29)
InChIKeyBYOIHNHEFHNPER-UHFFFAOYSA-N
XLogP-1.10
TPSA213.53 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.59
LogP ≤ 5-1.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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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,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-[(2R)-2,3-diaminopropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311053
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)-1,1-dimethylpyrrolidin-1-ium-3-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311462
4-(2-amino-3-pyridinyl)-1-N-[[(2R)-piperazin-2-yl]methyl]-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
CID 139269245
6-(azetidin-3-ylsulfonyl)-3-quinolin-8-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135150190
3-(2-amino-1,3-benzoxazol-4-yl)-6-pyrrolidin-3-ylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135149629
6-(azetidin-3-ylsulfonyl)-3-quinolin-8-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide;formaldehyde
CID 145220005
4-(2-amino-1,3-benzothiazol-4-yl)-1-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311373

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-4-yl)-1-N-(piperazin-2-ylmethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 4-(1H-benzimidazol-4-yl)-1-N-(piperazin-2-ylmethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 135311047) is 4-(1H-benzimidazol-4-yl)-1-N-(piperazin-2-ylmethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 4-(1H-benzimidazol-4-yl)-1-N-(piperazin-2-ylmethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 4-(1H-benzimidazol-4-yl)-1-N-(piperazin-2-ylmethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is NS(=O)(=O)c1c(S(=O)(=O)NCC2CNCCN2)ccc(-c2cccc3[nH]cnc23)c1-c1nn[nH]n1.
What is the InChIKey of 4-(1H-benzimidazol-4-yl)-1-N-(piperazin-2-ylmethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is BYOIHNHEFHNPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N10O4S2/c20-34(30,31)18-15(35(32,33)25-9-11-8-21-6-7-22-11)5-4-12(16(18)19-26-28-29-27-19)13-2-1-3-14-17(13)24-10-23-14/h1-5,10-11,21-22,25H,6-9H2,(H,23,24)(H2,20,30,31)(H,26,27,28,29).
What are the key properties of 4-(1H-benzimidazol-4-yl)-1-N-(piperazin-2-ylmethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
4-(1H-benzimidazol-4-yl)-1-N-(piperazin-2-ylmethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 518.59 g/mol, XLogP of -1.10, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-4-yl)-1-N-(piperazin-2-ylmethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 135311047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).