2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-methylbenzoic acid

C24H22N2O5S — CID 25263359

IUPAC2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-methylbenzoic acid
SMILESCc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c(C(=O)O)c1
InChIInChI=1S/C24H22N2O5S/c1-16-9-10-22(21(13-16)24(28)29)25-23(27)18-7-4-8-20(14-18)32(30,31)26-12-11-17-5-2-3-6-19(17)15-26/h2-10,13-14H,11-12,15H2,1H3,(H,25,27)(H,28,29)
InChIKeyODBGJCNTAVPIQW-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.69
Rot. Bonds5

About 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-methylbenzoic acid

2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-methylbenzoic acid (PubChem CID 25263359) has the molecular formula C24H22N2O5S and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-methylbenzoic acid
PubChem CID25263359
Molecular FormulaC24H22N2O5S
Molecular Weight450.52 g/mol
Exact Mass450.12
IUPAC Name2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-methylbenzoic acid
SMILESCc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c(C(=O)O)c1
InChIInChI=1S/C24H22N2O5S/c1-16-9-10-22(21(13-16)24(28)29)25-23(27)18-7-4-8-20(14-18)32(30,31)26-12-11-17-5-2-3-6-19(17)15-26/h2-10,13-14H,11-12,15H2,1H3,(H,25,27)(H,28,29)
InChIKeyODBGJCNTAVPIQW-UHFFFAOYSA-N
XLogP3.69
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(((3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl)carbonyl)amino)benzoic acid
CID 24941254
3-(1,2,3,4-Tetrahydroquinoline-1-sulfonyl)benzoic acid
CID 2315499
Anthranilic Acid Sulfonamide, 23c
CID 11496773
Anthranilic Acid Sulfonamide, 28a
CID 11503191
Anthranilic Acid Sulfonamide, 10p
CID 11503764
Anthranilic Acid Sulfonamide, 15c
CID 11504270
Anthranilic Acid Sulfonamide, 10r
CID 11510858
Anthranilic Acid Sulfonamide, 28c
CID 11510884
Anthranilic Acid Sulfonamide, 28d
CID 11511194
Anthranilic Acid Sulfonamide, 10u
CID 11511667
Anthranilic Acid Sulfonamide, 10s
CID 11518198
Anthranilic Acid Sulfonamide, 10f
CID 11518243

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-methylbenzoic acid?
The IUPAC name of 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-methylbenzoic acid (CID 25263359) is 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-methylbenzoic acid is Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c(C(=O)O)c1.
What is the InChIKey of 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-methylbenzoic acid?
The InChIKey is ODBGJCNTAVPIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5S/c1-16-9-10-22(21(13-16)24(28)29)25-23(27)18-7-4-8-20(14-18)32(30,31)26-12-11-17-5-2-3-6-19(17)15-26/h2-10,13-14H,11-12,15H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-methylbenzoic acid?
2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-methylbenzoic acid has a molecular weight of 450.52 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 25263359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).