2-[2-(3-chlorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

C19H20ClNO6S — CID 45472822

IUPAC2-[2-(3-chlorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCOc1cc2c(cc1OC)C(CC(=O)O)N(S(=O)(=O)c1cccc(Cl)c1)CC2
InChIInChI=1S/C19H20ClNO6S/c1-26-17-8-12-6-7-21(28(24,25)14-5-3-4-13(20)9-14)16(11-19(22)23)15(12)10-18(17)27-2/h3-5,8-10,16H,6-7,11H2,1-2H3,(H,22,23)
InChIKeyKPXVVUSNKJBVAQ-UHFFFAOYSA-N
MW425.89 g/mol
LogP3.12
Rot. Bonds6

About 2-[2-(3-chlorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

2-[2-(3-chlorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (PubChem CID 45472822) has the molecular formula C19H20ClNO6S and a molecular weight of 425.89 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
PubChem CID45472822
Molecular FormulaC19H20ClNO6S
Molecular Weight425.89 g/mol
Exact Mass425.07
IUPAC Name2-[2-(3-chlorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCOc1cc2c(cc1OC)C(CC(=O)O)N(S(=O)(=O)c1cccc(Cl)c1)CC2
InChIInChI=1S/C19H20ClNO6S/c1-26-17-8-12-6-7-21(28(24,25)14-5-3-4-13(20)9-14)16(11-19(22)23)15(12)10-18(17)27-2/h3-5,8-10,16H,6-7,11H2,1-2H3,(H,22,23)
InChIKeyKPXVVUSNKJBVAQ-UHFFFAOYSA-N
XLogP3.12
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-(3-chlorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 42999002
2-[(1R)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 92711506
2-(benzenesulfonyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 20787863
methyl 2-[6,7-dimethoxy-2-[3-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55544764
methyl 2-[(1S)-2-(2,3-dihydro-1H-inden-5-ylsulfonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 26942462
2-[6,7-diethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 46274581
methyl 2-[2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 42999413
methyl 2-[(1R)-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 26942459
methyl 2-[(1R)-2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 29220387
methyl 2-[(1R)-2-(2-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 29220373
methyl 2-[(1S)-2-(2-bromophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 26942448
methyl 2-[(1S)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 7063225

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The IUPAC name of 2-[2-(3-chlorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (CID 45472822) is 2-[2-(3-chlorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-chlorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The canonical SMILES for 2-[2-(3-chlorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is COc1cc2c(cc1OC)C(CC(=O)O)N(S(=O)(=O)c1cccc(Cl)c1)CC2.
What is the InChIKey of 2-[2-(3-chlorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The InChIKey is KPXVVUSNKJBVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO6S/c1-26-17-8-12-6-7-21(28(24,25)14-5-3-4-13(20)9-14)16(11-19(22)23)15(12)10-18(17)27-2/h3-5,8-10,16H,6-7,11H2,1-2H3,(H,22,23).
What are the key properties of 2-[2-(3-chlorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
2-[2-(3-chlorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid has a molecular weight of 425.89 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is sourced from PubChem (CID 45472822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).