N-isoquinolin-1-yl-4,6-dimethyl-2H-benzotriazole-5-sulfonamide

C17H15N5O2S — CID 58237693

IUPACN-isoquinolin-1-yl-4,6-dimethyl-2H-benzotriazole-5-sulfonamide
SMILESCc1cc2n[nH]nc2c(C)c1S(=O)(=O)Nc1nccc2ccccc12
InChIInChI=1S/C17H15N5O2S/c1-10-9-14-15(20-22-19-14)11(2)16(10)25(23,24)21-17-13-6-4-3-5-12(13)7-8-18-17/h3-9H,1-2H3,(H,18,21)(H,19,20,22)
InChIKeyIOOUWOPZKXPITN-UHFFFAOYSA-N
MW353.41 g/mol
LogP2.92
Rot. Bonds3

About N-isoquinolin-1-yl-4,6-dimethyl-2H-benzotriazole-5-sulfonamide

N-isoquinolin-1-yl-4,6-dimethyl-2H-benzotriazole-5-sulfonamide (PubChem CID 58237693) has the molecular formula C17H15N5O2S and a molecular weight of 353.41 g/mol. Its IUPAC name is N-isoquinolin-1-yl-4,6-dimethyl-2H-benzotriazole-5-sulfonamide.

Molecular Properties

Compound NameN-isoquinolin-1-yl-4,6-dimethyl-2H-benzotriazole-5-sulfonamide
PubChem CID58237693
Molecular FormulaC17H15N5O2S
Molecular Weight353.41 g/mol
Exact Mass353.09
IUPAC NameN-isoquinolin-1-yl-4,6-dimethyl-2H-benzotriazole-5-sulfonamide
SMILESCc1cc2n[nH]nc2c(C)c1S(=O)(=O)Nc1nccc2ccccc12
InChIInChI=1S/C17H15N5O2S/c1-10-9-14-15(20-22-19-14)11(2)16(10)25(23,24)21-17-13-6-4-3-5-12(13)7-8-18-17/h3-9H,1-2H3,(H,18,21)(H,19,20,22)
InChIKeyIOOUWOPZKXPITN-UHFFFAOYSA-N
XLogP2.92
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-1-yl-4,6-dimethyl-2H-benzotriazole-5-sulfonamide?
The IUPAC name of N-isoquinolin-1-yl-4,6-dimethyl-2H-benzotriazole-5-sulfonamide (CID 58237693) is N-isoquinolin-1-yl-4,6-dimethyl-2H-benzotriazole-5-sulfonamide.
What is the SMILES notation for N-isoquinolin-1-yl-4,6-dimethyl-2H-benzotriazole-5-sulfonamide?
The canonical SMILES for N-isoquinolin-1-yl-4,6-dimethyl-2H-benzotriazole-5-sulfonamide is Cc1cc2n[nH]nc2c(C)c1S(=O)(=O)Nc1nccc2ccccc12.
What is the InChIKey of N-isoquinolin-1-yl-4,6-dimethyl-2H-benzotriazole-5-sulfonamide?
The InChIKey is IOOUWOPZKXPITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S/c1-10-9-14-15(20-22-19-14)11(2)16(10)25(23,24)21-17-13-6-4-3-5-12(13)7-8-18-17/h3-9H,1-2H3,(H,18,21)(H,19,20,22).
What are the key properties of N-isoquinolin-1-yl-4,6-dimethyl-2H-benzotriazole-5-sulfonamide?
N-isoquinolin-1-yl-4,6-dimethyl-2H-benzotriazole-5-sulfonamide has a molecular weight of 353.41 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-1-yl-4,6-dimethyl-2H-benzotriazole-5-sulfonamide is sourced from PubChem (CID 58237693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).