3-[1-(aminomethyl)isoquinolin-6-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

C17H15N7O2S — CID 118256859

IUPAC3-[1-(aminomethyl)isoquinolin-6-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNCc1nccc2cc(-c3cccc(S(N)(=O)=O)c3-c3nn[nH]n3)ccc12
InChIInChI=1S/C17H15N7O2S/c18-9-14-12-5-4-10(8-11(12)6-7-20-14)13-2-1-3-15(27(19,25)26)16(13)17-21-23-24-22-17/h1-8H,9,18H2,(H2,19,25,26)(H,21,22,23,24)
InChIKeyNOSBXEYDFQQFLO-UHFFFAOYSA-N
MW381.42 g/mol
LogP1.19
Rot. Bonds4

About 3-[1-(aminomethyl)isoquinolin-6-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

3-[1-(aminomethyl)isoquinolin-6-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 118256859) has the molecular formula C17H15N7O2S and a molecular weight of 381.42 g/mol. Its IUPAC name is 3-[1-(aminomethyl)isoquinolin-6-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[1-(aminomethyl)isoquinolin-6-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID118256859
Molecular FormulaC17H15N7O2S
Molecular Weight381.42 g/mol
Exact Mass381.10
IUPAC Name3-[1-(aminomethyl)isoquinolin-6-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNCc1nccc2cc(-c3cccc(S(N)(=O)=O)c3-c3nn[nH]n3)ccc12
InChIInChI=1S/C17H15N7O2S/c18-9-14-12-5-4-10(8-11(12)6-7-20-14)13-2-1-3-15(27(19,25)26)16(13)17-21-23-24-22-17/h1-8H,9,18H2,(H2,19,25,26)(H,21,22,23,24)
InChIKeyNOSBXEYDFQQFLO-UHFFFAOYSA-N
XLogP1.19
TPSA153.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(aminomethyl)isoquinolin-6-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-[1-(aminomethyl)isoquinolin-6-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 118256859) is 3-[1-(aminomethyl)isoquinolin-6-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-[1-(aminomethyl)isoquinolin-6-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-[1-(aminomethyl)isoquinolin-6-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is NCc1nccc2cc(-c3cccc(S(N)(=O)=O)c3-c3nn[nH]n3)ccc12.
What is the InChIKey of 3-[1-(aminomethyl)isoquinolin-6-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is NOSBXEYDFQQFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O2S/c18-9-14-12-5-4-10(8-11(12)6-7-20-14)13-2-1-3-15(27(19,25)26)16(13)17-21-23-24-22-17/h1-8H,9,18H2,(H2,19,25,26)(H,21,22,23,24).
What are the key properties of 3-[1-(aminomethyl)isoquinolin-6-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-[1-(aminomethyl)isoquinolin-6-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 381.42 g/mol, XLogP of 1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(aminomethyl)isoquinolin-6-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 118256859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).