3-[[2-methyl-6-(sulfonylamino)benzimidazol-1-yl]methyl]isoquinoline

C18H14N4O2S — CID 174362427

IUPAC3-[[2-methyl-6-(sulfonylamino)benzimidazol-1-yl]methyl]isoquinoline
SMILESCc1nc2ccc(N=S(=O)=O)cc2n1Cc1cc2ccccc2cn1
InChIInChI=1S/C18H14N4O2S/c1-12-20-17-7-6-15(21-25(23)24)9-18(17)22(12)11-16-8-13-4-2-3-5-14(13)10-19-16/h2-10H,11H2,1H3
InChIKeyKHKYURJSJWIQBS-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.64
Rot. Bonds3

About 3-[[2-methyl-6-(sulfonylamino)benzimidazol-1-yl]methyl]isoquinoline

3-[[2-methyl-6-(sulfonylamino)benzimidazol-1-yl]methyl]isoquinoline (PubChem CID 174362427) has the molecular formula C18H14N4O2S and a molecular weight of 350.40 g/mol. Its IUPAC name is 3-[[2-methyl-6-(sulfonylamino)benzimidazol-1-yl]methyl]isoquinoline.

Molecular Properties

Compound Name3-[[2-methyl-6-(sulfonylamino)benzimidazol-1-yl]methyl]isoquinoline
PubChem CID174362427
Molecular FormulaC18H14N4O2S
Molecular Weight350.40 g/mol
Exact Mass350.08
IUPAC Name3-[[2-methyl-6-(sulfonylamino)benzimidazol-1-yl]methyl]isoquinoline
SMILESCc1nc2ccc(N=S(=O)=O)cc2n1Cc1cc2ccccc2cn1
InChIInChI=1S/C18H14N4O2S/c1-12-20-17-7-6-15(21-25(23)24)9-18(17)22(12)11-16-8-13-4-2-3-5-14(13)10-19-16/h2-10H,11H2,1H3
InChIKeyKHKYURJSJWIQBS-UHFFFAOYSA-N
XLogP3.64
TPSA77.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-methyl-6-[(pentylsulfonylamino)-sulfinoamino]benzimidazol-1-yl]methyl]isoquinoline
CID 174362425
2-methyl-3-(naphthalen-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 18681123
2-methyl-5-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazole
CID 78971489
2-methyl-1-[[2-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole
CID 154733183
5-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazole
CID 112644464
ethyl 3-benzyl-2-methylbenzimidazole-5-carboxylate
CID 18681119
4-[(2-methylbenzimidazol-1-yl)methyl]-1,3-thiazole-2-carbohydrazide
CID 63577924
ethane;6-fluoro-2-methyl-3-(pyridin-2-ylmethyl)quinazolin-4-one
CID 145212635
1-[(2-fluoro-4-methoxyphenyl)methyl]-2-methylbenzimidazole
CID 102879181
2-methyl-1-[(3-nitrophenyl)methyl]benzimidazole
CID 78906418
[4-[(2,5-dimethylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine;[4-[(2,6-dimethylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methanamine;methane
CID 162095210
1-[(1-ethylimidazol-2-yl)methyl]-2-methylbenzimidazole
CID 79760580

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-6-(sulfonylamino)benzimidazol-1-yl]methyl]isoquinoline?
The IUPAC name of 3-[[2-methyl-6-(sulfonylamino)benzimidazol-1-yl]methyl]isoquinoline (CID 174362427) is 3-[[2-methyl-6-(sulfonylamino)benzimidazol-1-yl]methyl]isoquinoline.
What is the SMILES notation for 3-[[2-methyl-6-(sulfonylamino)benzimidazol-1-yl]methyl]isoquinoline?
The canonical SMILES for 3-[[2-methyl-6-(sulfonylamino)benzimidazol-1-yl]methyl]isoquinoline is Cc1nc2ccc(N=S(=O)=O)cc2n1Cc1cc2ccccc2cn1.
What is the InChIKey of 3-[[2-methyl-6-(sulfonylamino)benzimidazol-1-yl]methyl]isoquinoline?
The InChIKey is KHKYURJSJWIQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S/c1-12-20-17-7-6-15(21-25(23)24)9-18(17)22(12)11-16-8-13-4-2-3-5-14(13)10-19-16/h2-10H,11H2,1H3.
What are the key properties of 3-[[2-methyl-6-(sulfonylamino)benzimidazol-1-yl]methyl]isoquinoline?
3-[[2-methyl-6-(sulfonylamino)benzimidazol-1-yl]methyl]isoquinoline has a molecular weight of 350.40 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-6-(sulfonylamino)benzimidazol-1-yl]methyl]isoquinoline is sourced from PubChem (CID 174362427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).