N-[4-(4-methylphenyl)sulfonylphenyl]isoquinoline-1-carboxamide

C23H18N2O3S — CID 177399589

IUPACN-[4-(4-methylphenyl)sulfonylphenyl]isoquinoline-1-carboxamide
SMILESCc1ccc(S(=O)(=O)c2ccc(NC(=O)c3nccc4ccccc34)cc2)cc1
InChIInChI=1S/C23H18N2O3S/c1-16-6-10-19(11-7-16)29(27,28)20-12-8-18(9-13-20)25-23(26)22-21-5-3-2-4-17(21)14-15-24-22/h2-15H,1H3,(H,25,26)
InChIKeyDTGTYGARKVWZFJ-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.63
Rot. Bonds4

About N-[4-(4-methylphenyl)sulfonylphenyl]isoquinoline-1-carboxamide

N-[4-(4-methylphenyl)sulfonylphenyl]isoquinoline-1-carboxamide (PubChem CID 177399589) has the molecular formula C23H18N2O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is N-[4-(4-methylphenyl)sulfonylphenyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylphenyl)sulfonylphenyl]isoquinoline-1-carboxamide
PubChem CID177399589
Molecular FormulaC23H18N2O3S
Molecular Weight402.48 g/mol
Exact Mass402.10
IUPAC NameN-[4-(4-methylphenyl)sulfonylphenyl]isoquinoline-1-carboxamide
SMILESCc1ccc(S(=O)(=O)c2ccc(NC(=O)c3nccc4ccccc34)cc2)cc1
InChIInChI=1S/C23H18N2O3S/c1-16-6-10-19(11-7-16)29(27,28)20-12-8-18(9-13-20)25-23(26)22-21-5-3-2-4-17(21)14-15-24-22/h2-15H,1H3,(H,25,26)
InChIKeyDTGTYGARKVWZFJ-UHFFFAOYSA-N
XLogP4.63
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate
CID 54197317
N-[3-(butylsulfamoyl)phenyl]isoquinoline-1-carboxamide
CID 47084317
2-[(4-methylphenyl)carbamoyl]pyridine-3-carboxylate
CID 6920825
N-[(3-methylphenyl)methyl]isoquinoline-1-carboxamide
CID 110850819
N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]isoquinoline-1-carboxamide
CID 51128129
N-(1H-1,2,4-triazol-5-yl)isoquinoline-1-carboxamide
CID 62318170
N-butylsulfonylisoquinoline-1-carboxamide
CID 75371415
N-[2-(4-methylpyrazol-1-yl)-5-sulfamoylphenyl]isoquinoline-1-carboxamide
CID 71908696
2-(4-methylphenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]quinoline-4-carboxamide
CID 1292635
N-(2-chloropropyl)isoquinoline-1-carboxamide
CID 114296363
N-cyanoisoquinoline-1-carboxamide
CID 79195408
2-N-(4-methylphenyl)pyridine-2,3-dicarboxamide
CID 143053428

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylphenyl)sulfonylphenyl]isoquinoline-1-carboxamide?
The IUPAC name of N-[4-(4-methylphenyl)sulfonylphenyl]isoquinoline-1-carboxamide (CID 177399589) is N-[4-(4-methylphenyl)sulfonylphenyl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[4-(4-methylphenyl)sulfonylphenyl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[4-(4-methylphenyl)sulfonylphenyl]isoquinoline-1-carboxamide is Cc1ccc(S(=O)(=O)c2ccc(NC(=O)c3nccc4ccccc34)cc2)cc1.
What is the InChIKey of N-[4-(4-methylphenyl)sulfonylphenyl]isoquinoline-1-carboxamide?
The InChIKey is DTGTYGARKVWZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3S/c1-16-6-10-19(11-7-16)29(27,28)20-12-8-18(9-13-20)25-23(26)22-21-5-3-2-4-17(21)14-15-24-22/h2-15H,1H3,(H,25,26).
What are the key properties of N-[4-(4-methylphenyl)sulfonylphenyl]isoquinoline-1-carboxamide?
N-[4-(4-methylphenyl)sulfonylphenyl]isoquinoline-1-carboxamide has a molecular weight of 402.48 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylphenyl)sulfonylphenyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 177399589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).