6-chloro-N-[6-(methanesulfonamido)isoquinolin-4-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide

C20H17ClN4O4S — CID 169423087

IUPAC6-chloro-N-[6-(methanesulfonamido)isoquinolin-4-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide
SMILESCS(=O)(=O)Nc1ccc2cncc(NC(=O)C3CNC(=O)c4ccc(Cl)cc43)c2c1
InChIInChI=1S/C20H17ClN4O4S/c1-30(28,29)25-13-4-2-11-8-22-10-18(15(11)7-13)24-20(27)17-9-23-19(26)14-5-3-12(21)6-16(14)17/h2-8,10,17,25H,9H2,1H3,(H,23,26)(H,24,27)
InChIKeyRIRDHNDYLSOTJC-UHFFFAOYSA-N
MW444.90 g/mol
LogP2.73
Rot. Bonds4

About 6-chloro-N-[6-(methanesulfonamido)isoquinolin-4-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide

6-chloro-N-[6-(methanesulfonamido)isoquinolin-4-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide (PubChem CID 169423087) has the molecular formula C20H17ClN4O4S and a molecular weight of 444.90 g/mol. Its IUPAC name is 6-chloro-N-[6-(methanesulfonamido)isoquinolin-4-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[6-(methanesulfonamido)isoquinolin-4-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide
PubChem CID169423087
Molecular FormulaC20H17ClN4O4S
Molecular Weight444.90 g/mol
Exact Mass444.07
IUPAC Name6-chloro-N-[6-(methanesulfonamido)isoquinolin-4-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide
SMILESCS(=O)(=O)Nc1ccc2cncc(NC(=O)C3CNC(=O)c4ccc(Cl)cc43)c2c1
InChIInChI=1S/C20H17ClN4O4S/c1-30(28,29)25-13-4-2-11-8-22-10-18(15(11)7-13)24-20(27)17-9-23-19(26)14-5-3-12(21)6-16(14)17/h2-8,10,17,25H,9H2,1H3,(H,23,26)(H,24,27)
InChIKeyRIRDHNDYLSOTJC-UHFFFAOYSA-N
XLogP2.73
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[6-(methanesulfonamido)isoquinolin-4-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide?
The IUPAC name of 6-chloro-N-[6-(methanesulfonamido)isoquinolin-4-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide (CID 169423087) is 6-chloro-N-[6-(methanesulfonamido)isoquinolin-4-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-N-[6-(methanesulfonamido)isoquinolin-4-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide?
The canonical SMILES for 6-chloro-N-[6-(methanesulfonamido)isoquinolin-4-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide is CS(=O)(=O)Nc1ccc2cncc(NC(=O)C3CNC(=O)c4ccc(Cl)cc43)c2c1.
What is the InChIKey of 6-chloro-N-[6-(methanesulfonamido)isoquinolin-4-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide?
The InChIKey is RIRDHNDYLSOTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O4S/c1-30(28,29)25-13-4-2-11-8-22-10-18(15(11)7-13)24-20(27)17-9-23-19(26)14-5-3-12(21)6-16(14)17/h2-8,10,17,25H,9H2,1H3,(H,23,26)(H,24,27).
What are the key properties of 6-chloro-N-[6-(methanesulfonamido)isoquinolin-4-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide?
6-chloro-N-[6-(methanesulfonamido)isoquinolin-4-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide has a molecular weight of 444.90 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[6-(methanesulfonamido)isoquinolin-4-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 169423087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).