2-[2-[(4-methylphenyl)sulfamoylmethyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid

C19H22N2O4S — CID 142781222

IUPAC2-[2-[(4-methylphenyl)sulfamoylmethyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid
SMILESCc1ccc(NS(=O)(=O)CN2CCc3ccc(CC(=O)O)cc3C2)cc1
InChIInChI=1S/C19H22N2O4S/c1-14-2-6-18(7-3-14)20-26(24,25)13-21-9-8-16-5-4-15(11-19(22)23)10-17(16)12-21/h2-7,10,20H,8-9,11-13H2,1H3,(H,22,23)
InChIKeyXHSUANBHWMXXAM-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.38
Rot. Bonds6

About 2-[2-[(4-methylphenyl)sulfamoylmethyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid

2-[2-[(4-methylphenyl)sulfamoylmethyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid (PubChem CID 142781222) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 2-[2-[(4-methylphenyl)sulfamoylmethyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-methylphenyl)sulfamoylmethyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid
PubChem CID142781222
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name2-[2-[(4-methylphenyl)sulfamoylmethyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid
SMILESCc1ccc(NS(=O)(=O)CN2CCc3ccc(CC(=O)O)cc3C2)cc1
InChIInChI=1S/C19H22N2O4S/c1-14-2-6-18(7-3-14)20-26(24,25)13-21-9-8-16-5-4-15(11-19(22)23)10-17(16)12-21/h2-7,10,20H,8-9,11-13H2,1H3,(H,22,23)
InChIKeyXHSUANBHWMXXAM-UHFFFAOYSA-N
XLogP2.38
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methylphenyl)sulfamoylmethyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid?
The IUPAC name of 2-[2-[(4-methylphenyl)sulfamoylmethyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid (CID 142781222) is 2-[2-[(4-methylphenyl)sulfamoylmethyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-methylphenyl)sulfamoylmethyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-methylphenyl)sulfamoylmethyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid is Cc1ccc(NS(=O)(=O)CN2CCc3ccc(CC(=O)O)cc3C2)cc1.
What is the InChIKey of 2-[2-[(4-methylphenyl)sulfamoylmethyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid?
The InChIKey is XHSUANBHWMXXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-14-2-6-18(7-3-14)20-26(24,25)13-21-9-8-16-5-4-15(11-19(22)23)10-17(16)12-21/h2-7,10,20H,8-9,11-13H2,1H3,(H,22,23).
What are the key properties of 2-[2-[(4-methylphenyl)sulfamoylmethyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid?
2-[2-[(4-methylphenyl)sulfamoylmethyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid has a molecular weight of 374.46 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methylphenyl)sulfamoylmethyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid is sourced from PubChem (CID 142781222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).