[6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]isoquinolin-1-yl]methanamine

C18H16N6O2S — CID 122694258

IUPAC[6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]isoquinolin-1-yl]methanamine
SMILESCS(=O)(=O)c1cccc(-c2ccc3c(CN)nccc3c2)c1-c1nn[nH]n1
InChIInChI=1S/C18H16N6O2S/c1-27(25,26)16-4-2-3-14(17(16)18-21-23-24-22-18)11-5-6-13-12(9-11)7-8-20-15(13)10-19/h2-9H,10,19H2,1H3,(H,21,22,23,24)
InChIKeyZZVKTPSYFCYMID-UHFFFAOYSA-N
MW380.43 g/mol
LogP1.94
Rot. Bonds4

About [6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]isoquinolin-1-yl]methanamine

[6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]isoquinolin-1-yl]methanamine (PubChem CID 122694258) has the molecular formula C18H16N6O2S and a molecular weight of 380.43 g/mol. Its IUPAC name is [6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]isoquinolin-1-yl]methanamine.

Molecular Properties

Compound Name[6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]isoquinolin-1-yl]methanamine
PubChem CID122694258
Molecular FormulaC18H16N6O2S
Molecular Weight380.43 g/mol
Exact Mass380.11
IUPAC Name[6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]isoquinolin-1-yl]methanamine
SMILESCS(=O)(=O)c1cccc(-c2ccc3c(CN)nccc3c2)c1-c1nn[nH]n1
InChIInChI=1S/C18H16N6O2S/c1-27(25,26)16-4-2-3-14(17(16)18-21-23-24-22-18)11-5-6-13-12(9-11)7-8-20-15(13)10-19/h2-9H,10,19H2,1H3,(H,21,22,23,24)
InChIKeyZZVKTPSYFCYMID-UHFFFAOYSA-N
XLogP1.94
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]pyridine-2,6-diamine
CID 122694139
2-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]propane-1,3-diamine
CID 130230548
3-(1-aminoisoquinolin-7-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118257012
2-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]pyrimidine
CID 122694084
5-[2-methylsulfonyl-6-[4-(triazol-2-yl)phenyl]phenyl]-2H-tetrazole
CID 122694052
3-quinolin-6-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266312
3-[1-(aminomethyl)isoquinolin-6-yl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzenesulfonamide
CID 118257472
2-(2H-tetrazol-5-yl)-3-[4-(2H-tetrazol-5-yl)phenyl]benzenesulfonamide
CID 122687798
3-(4-methylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonic acid
CID 171351889
4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine
CID 122694079
3-(1H-indazol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266110
6-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]quinoline
CID 122694184

Frequently Asked Questions

What is the IUPAC name of [6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]isoquinolin-1-yl]methanamine?
The IUPAC name of [6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]isoquinolin-1-yl]methanamine (CID 122694258) is [6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]isoquinolin-1-yl]methanamine.
What is the SMILES notation for [6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]isoquinolin-1-yl]methanamine?
The canonical SMILES for [6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]isoquinolin-1-yl]methanamine is CS(=O)(=O)c1cccc(-c2ccc3c(CN)nccc3c2)c1-c1nn[nH]n1.
What is the InChIKey of [6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]isoquinolin-1-yl]methanamine?
The InChIKey is ZZVKTPSYFCYMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2S/c1-27(25,26)16-4-2-3-14(17(16)18-21-23-24-22-18)11-5-6-13-12(9-11)7-8-20-15(13)10-19/h2-9H,10,19H2,1H3,(H,21,22,23,24).
What are the key properties of [6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]isoquinolin-1-yl]methanamine?
[6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]isoquinolin-1-yl]methanamine has a molecular weight of 380.43 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]isoquinolin-1-yl]methanamine is sourced from PubChem (CID 122694258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).