3-(2-amino-1H-benzimidazol-4-yl)-6-[4-(methylamino)cyclohexyl]sulfanyl-2-(2H-tetrazol-5-yl)benzenesulfonamide

C21H25N9O2S2 — CID 145214935

IUPAC3-(2-amino-1H-benzimidazol-4-yl)-6-[4-(methylamino)cyclohexyl]sulfanyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESCNC1CCC(Sc2ccc(-c3cccc4[nH]c(N)nc34)c(-c3nn[nH]n3)c2S(N)(=O)=O)CC1
InChIInChI=1S/C21H25N9O2S2/c1-24-11-5-7-12(8-6-11)33-16-10-9-13(14-3-2-4-15-18(14)26-21(22)25-15)17(19(16)34(23,31)32)20-27-29-30-28-20/h2-4,9-12,24H,5-8H2,1H3,(H3,22,25,26)(H2,23,31,32)(H,27,28,29,30)
InChIKeyUSGKUVIIVKUBEL-UHFFFAOYSA-N
MW499.63 g/mol
LogP2.26
Rot. Bonds6

About 3-(2-amino-1H-benzimidazol-4-yl)-6-[4-(methylamino)cyclohexyl]sulfanyl-2-(2H-tetrazol-5-yl)benzenesulfonamide

3-(2-amino-1H-benzimidazol-4-yl)-6-[4-(methylamino)cyclohexyl]sulfanyl-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 145214935) has the molecular formula C21H25N9O2S2 and a molecular weight of 499.63 g/mol. Its IUPAC name is 3-(2-amino-1H-benzimidazol-4-yl)-6-[4-(methylamino)cyclohexyl]sulfanyl-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(2-amino-1H-benzimidazol-4-yl)-6-[4-(methylamino)cyclohexyl]sulfanyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID145214935
Molecular FormulaC21H25N9O2S2
Molecular Weight499.63 g/mol
Exact Mass499.16
IUPAC Name3-(2-amino-1H-benzimidazol-4-yl)-6-[4-(methylamino)cyclohexyl]sulfanyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESCNC1CCC(Sc2ccc(-c3cccc4[nH]c(N)nc34)c(-c3nn[nH]n3)c2S(N)(=O)=O)CC1
InChIInChI=1S/C21H25N9O2S2/c1-24-11-5-7-12(8-6-11)33-16-10-9-13(14-3-2-4-15-18(14)26-21(22)25-15)17(19(16)34(23,31)32)20-27-29-30-28-20/h2-4,9-12,24H,5-8H2,1H3,(H3,22,25,26)(H2,23,31,32)(H,27,28,29,30)
InChIKeyUSGKUVIIVKUBEL-UHFFFAOYSA-N
XLogP2.26
TPSA181.35 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 52.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

3-(2-amino-1H-benzimidazol-4-yl)-6-(4-aminocyclohexyl)sulfanyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;propa-1,2-diene
CID 145214925
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-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310679
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-[1-(2-aminoethyl)piperidin-4-yl]sulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135150102
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-(azetidin-3-ylsulfanyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 147446492
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-[(3R,5S)-5-(aminomethyl)pyrrolidin-3-yl]sulfinamoyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135310920
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
3-(2-amino-1H-imidazo[4,5-b]pyridin-7-yl)-6-(azetidin-3-ylsulfanyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 135176882
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

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1H-benzimidazol-4-yl)-6-[4-(methylamino)cyclohexyl]sulfanyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-(2-amino-1H-benzimidazol-4-yl)-6-[4-(methylamino)cyclohexyl]sulfanyl-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 145214935) is 3-(2-amino-1H-benzimidazol-4-yl)-6-[4-(methylamino)cyclohexyl]sulfanyl-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-(2-amino-1H-benzimidazol-4-yl)-6-[4-(methylamino)cyclohexyl]sulfanyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-(2-amino-1H-benzimidazol-4-yl)-6-[4-(methylamino)cyclohexyl]sulfanyl-2-(2H-tetrazol-5-yl)benzenesulfonamide is CNC1CCC(Sc2ccc(-c3cccc4[nH]c(N)nc34)c(-c3nn[nH]n3)c2S(N)(=O)=O)CC1.
What is the InChIKey of 3-(2-amino-1H-benzimidazol-4-yl)-6-[4-(methylamino)cyclohexyl]sulfanyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is USGKUVIIVKUBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9O2S2/c1-24-11-5-7-12(8-6-11)33-16-10-9-13(14-3-2-4-15-18(14)26-21(22)25-15)17(19(16)34(23,31)32)20-27-29-30-28-20/h2-4,9-12,24H,5-8H2,1H3,(H3,22,25,26)(H2,23,31,32)(H,27,28,29,30).
What are the key properties of 3-(2-amino-1H-benzimidazol-4-yl)-6-[4-(methylamino)cyclohexyl]sulfanyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-(2-amino-1H-benzimidazol-4-yl)-6-[4-(methylamino)cyclohexyl]sulfanyl-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 499.63 g/mol, XLogP of 2.26, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1H-benzimidazol-4-yl)-6-[4-(methylamino)cyclohexyl]sulfanyl-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 145214935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).