2-[(4-chlorophenyl)sulfonylamino]-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide

C32H32ClN3O5S — CID 122188625

IUPAC2-[(4-chlorophenyl)sulfonylamino]-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)cc1)CC2
InChIInChI=1S/C32H32ClN3O5S/c1-40-30-19-23-16-18-36(21-24(23)20-31(30)41-2)17-15-22-7-11-26(12-8-22)34-32(37)28-5-3-4-6-29(28)35-42(38,39)27-13-9-25(33)10-14-27/h3-14,19-20,35H,15-18,21H2,1-2H3,(H,34,37)
InChIKeyVHSIZNGXONZADW-UHFFFAOYSA-N
MW606.14 g/mol
LogP6.01
Rot. Bonds10

About 2-[(4-chlorophenyl)sulfonylamino]-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide

2-[(4-chlorophenyl)sulfonylamino]-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide (PubChem CID 122188625) has the molecular formula C32H32ClN3O5S and a molecular weight of 606.14 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonylamino]-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfonylamino]-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide
PubChem CID122188625
Molecular FormulaC32H32ClN3O5S
Molecular Weight606.14 g/mol
Exact Mass605.18
IUPAC Name2-[(4-chlorophenyl)sulfonylamino]-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)cc1)CC2
InChIInChI=1S/C32H32ClN3O5S/c1-40-30-19-23-16-18-36(21-24(23)20-31(30)41-2)17-15-22-7-11-26(12-8-22)34-32(37)28-5-3-4-6-29(28)35-42(38,39)27-13-9-25(33)10-14-27/h3-14,19-20,35H,15-18,21H2,1-2H3,(H,34,37)
InChIKeyVHSIZNGXONZADW-UHFFFAOYSA-N
XLogP6.01
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.14
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonylamino]-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide?
The IUPAC name of 2-[(4-chlorophenyl)sulfonylamino]-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide (CID 122188625) is 2-[(4-chlorophenyl)sulfonylamino]-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfonylamino]-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide?
The canonical SMILES for 2-[(4-chlorophenyl)sulfonylamino]-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide is COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)cc1)CC2.
What is the InChIKey of 2-[(4-chlorophenyl)sulfonylamino]-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide?
The InChIKey is VHSIZNGXONZADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN3O5S/c1-40-30-19-23-16-18-36(21-24(23)20-31(30)41-2)17-15-22-7-11-26(12-8-22)34-32(37)28-5-3-4-6-29(28)35-42(38,39)27-13-9-25(33)10-14-27/h3-14,19-20,35H,15-18,21H2,1-2H3,(H,34,37).
What are the key properties of 2-[(4-chlorophenyl)sulfonylamino]-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide?
2-[(4-chlorophenyl)sulfonylamino]-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide has a molecular weight of 606.14 g/mol, XLogP of 6.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfonylamino]-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide is sourced from PubChem (CID 122188625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).