[4-[[6-carbamoyl-4-(4-chlorophenyl)-1H-isoquinolin-2-yl]methyl]phenyl]methanesulfinic acid

C24H21ClN2O3S — CID 174778613

IUPAC[4-[[6-carbamoyl-4-(4-chlorophenyl)-1H-isoquinolin-2-yl]methyl]phenyl]methanesulfinic acid
SMILESNC(=O)c1ccc2c(c1)C(c1ccc(Cl)cc1)=CN(Cc1ccc(CS(=O)O)cc1)C2
InChIInChI=1S/C24H21ClN2O3S/c25-21-9-7-18(8-10-21)23-14-27(12-16-1-3-17(4-2-16)15-31(29)30)13-20-6-5-19(24(26)28)11-22(20)23/h1-11,14H,12-13,15H2,(H2,26,28)(H,29,30)
InChIKeyJRHJQPXQKPKZFF-UHFFFAOYSA-N
MW452.96 g/mol
LogP4.57
Rot. Bonds6

About [4-[[6-carbamoyl-4-(4-chlorophenyl)-1H-isoquinolin-2-yl]methyl]phenyl]methanesulfinic acid

[4-[[6-carbamoyl-4-(4-chlorophenyl)-1H-isoquinolin-2-yl]methyl]phenyl]methanesulfinic acid (PubChem CID 174778613) has the molecular formula C24H21ClN2O3S and a molecular weight of 452.96 g/mol. Its IUPAC name is [4-[[6-carbamoyl-4-(4-chlorophenyl)-1H-isoquinolin-2-yl]methyl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[[6-carbamoyl-4-(4-chlorophenyl)-1H-isoquinolin-2-yl]methyl]phenyl]methanesulfinic acid
PubChem CID174778613
Molecular FormulaC24H21ClN2O3S
Molecular Weight452.96 g/mol
Exact Mass452.10
IUPAC Name[4-[[6-carbamoyl-4-(4-chlorophenyl)-1H-isoquinolin-2-yl]methyl]phenyl]methanesulfinic acid
SMILESNC(=O)c1ccc2c(c1)C(c1ccc(Cl)cc1)=CN(Cc1ccc(CS(=O)O)cc1)C2
InChIInChI=1S/C24H21ClN2O3S/c25-21-9-7-18(8-10-21)23-14-27(12-16-1-3-17(4-2-16)15-31(29)30)13-20-6-5-19(24(26)28)11-22(20)23/h1-11,14H,12-13,15H2,(H2,26,28)(H,29,30)
InChIKeyJRHJQPXQKPKZFF-UHFFFAOYSA-N
XLogP4.57
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[6-carbamoyl-4-(4-chlorophenyl)-1H-isoquinolin-2-yl]methyl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[[6-carbamoyl-4-(4-chlorophenyl)-1H-isoquinolin-2-yl]methyl]phenyl]methanesulfinic acid (CID 174778613) is [4-[[6-carbamoyl-4-(4-chlorophenyl)-1H-isoquinolin-2-yl]methyl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[[6-carbamoyl-4-(4-chlorophenyl)-1H-isoquinolin-2-yl]methyl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[[6-carbamoyl-4-(4-chlorophenyl)-1H-isoquinolin-2-yl]methyl]phenyl]methanesulfinic acid is NC(=O)c1ccc2c(c1)C(c1ccc(Cl)cc1)=CN(Cc1ccc(CS(=O)O)cc1)C2.
What is the InChIKey of [4-[[6-carbamoyl-4-(4-chlorophenyl)-1H-isoquinolin-2-yl]methyl]phenyl]methanesulfinic acid?
The InChIKey is JRHJQPXQKPKZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O3S/c25-21-9-7-18(8-10-21)23-14-27(12-16-1-3-17(4-2-16)15-31(29)30)13-20-6-5-19(24(26)28)11-22(20)23/h1-11,14H,12-13,15H2,(H2,26,28)(H,29,30).
What are the key properties of [4-[[6-carbamoyl-4-(4-chlorophenyl)-1H-isoquinolin-2-yl]methyl]phenyl]methanesulfinic acid?
[4-[[6-carbamoyl-4-(4-chlorophenyl)-1H-isoquinolin-2-yl]methyl]phenyl]methanesulfinic acid has a molecular weight of 452.96 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-carbamoyl-4-(4-chlorophenyl)-1H-isoquinolin-2-yl]methyl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174778613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).