2-[3-[(2-carboxy-4-chlorophenyl)carbamoyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C24H19ClN2O7S — CID 25263368

IUPAC2-[3-[(2-carboxy-4-chlorophenyl)carbamoyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESO=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3c(cccc3C(=O)O)C2)c1
InChIInChI=1S/C24H19ClN2O7S/c25-16-7-8-21(20(12-16)24(31)32)26-22(28)14-3-1-5-17(11-14)35(33,34)27-10-9-18-15(13-27)4-2-6-19(18)23(29)30/h1-8,11-12H,9-10,13H2,(H,26,28)(H,29,30)(H,31,32)
InChIKeyJFUVFUCRMGFVPT-UHFFFAOYSA-N
MW514.94 g/mol
LogP3.74
Rot. Bonds6

About 2-[3-[(2-carboxy-4-chlorophenyl)carbamoyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

2-[3-[(2-carboxy-4-chlorophenyl)carbamoyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 25263368) has the molecular formula C24H19ClN2O7S and a molecular weight of 514.94 g/mol. Its IUPAC name is 2-[3-[(2-carboxy-4-chlorophenyl)carbamoyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(2-carboxy-4-chlorophenyl)carbamoyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID25263368
Molecular FormulaC24H19ClN2O7S
Molecular Weight514.94 g/mol
Exact Mass514.06
IUPAC Name2-[3-[(2-carboxy-4-chlorophenyl)carbamoyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESO=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3c(cccc3C(=O)O)C2)c1
InChIInChI=1S/C24H19ClN2O7S/c25-16-7-8-21(20(12-16)24(31)32)26-22(28)14-3-1-5-17(11-14)35(33,34)27-10-9-18-15(13-27)4-2-6-19(18)23(29)30/h1-8,11-12H,9-10,13H2,(H,26,28)(H,29,30)(H,31,32)
InChIKeyJFUVFUCRMGFVPT-UHFFFAOYSA-N
XLogP3.74
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.94
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[3-[(2-carboxy-4-chlorophenyl)carbamoyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid with MolForge

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Related Compounds

2-(((3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl)carbonyl)amino)benzoic acid
CID 24941254
Anthranilic acid deriv., 3
CID 25263359
Anthranilic acid deriv., 4
CID 25263360
Anthranilic acid deriv., 6
CID 25263362
Anthranilic acid deriv., 7
CID 25263363
Anthranilic acid deriv., 11
CID 25263366
Anthranilic acid deriv., 12
CID 25263367
Anthranilic acid deriv., 15
CID 25263370
Anthranilic acid deriv., 16
CID 25263371
Anthranilic acid deriv., 17
CID 25263372
Anthranilic acid deriv., 18
CID 25263373
3-[4-[[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]amino]piperidin-1-yl]sulfonylbenzoic acid
CID 118324050

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-carboxy-4-chlorophenyl)carbamoyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-[3-[(2-carboxy-4-chlorophenyl)carbamoyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 25263368) is 2-[3-[(2-carboxy-4-chlorophenyl)carbamoyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-[3-[(2-carboxy-4-chlorophenyl)carbamoyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-[3-[(2-carboxy-4-chlorophenyl)carbamoyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3c(cccc3C(=O)O)C2)c1.
What is the InChIKey of 2-[3-[(2-carboxy-4-chlorophenyl)carbamoyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is JFUVFUCRMGFVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O7S/c25-16-7-8-21(20(12-16)24(31)32)26-22(28)14-3-1-5-17(11-14)35(33,34)27-10-9-18-15(13-27)4-2-6-19(18)23(29)30/h1-8,11-12H,9-10,13H2,(H,26,28)(H,29,30)(H,31,32).
What are the key properties of 2-[3-[(2-carboxy-4-chlorophenyl)carbamoyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-[3-[(2-carboxy-4-chlorophenyl)carbamoyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 514.94 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-carboxy-4-chlorophenyl)carbamoyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 25263368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).