2-[(2-chloro-4-methylsulfonylbenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid

C26H19Cl3N2O5S — CID 10415792

IUPAC2-[(2-chloro-4-methylsulfonylbenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)NC(Cc2ccc3nc(-c4c(Cl)cccc4Cl)ccc3c2)C(=O)O)c(Cl)c1
InChIInChI=1S/C26H19Cl3N2O5S/c1-37(35,36)16-7-8-17(20(29)13-16)25(32)31-23(26(33)34)12-14-5-9-21-15(11-14)6-10-22(30-21)24-18(27)3-2-4-19(24)28/h2-11,13,23H,12H2,1H3,(H,31,32)(H,33,34)
InChIKeyGWXWMVWWYIESGE-UHFFFAOYSA-N
MW577.87 g/mol
LogP5.69
Rot. Bonds7

About 2-[(2-chloro-4-methylsulfonylbenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid

2-[(2-chloro-4-methylsulfonylbenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid (PubChem CID 10415792) has the molecular formula C26H19Cl3N2O5S and a molecular weight of 577.87 g/mol. Its IUPAC name is 2-[(2-chloro-4-methylsulfonylbenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-methylsulfonylbenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid
PubChem CID10415792
Molecular FormulaC26H19Cl3N2O5S
Molecular Weight577.87 g/mol
Exact Mass576.01
IUPAC Name2-[(2-chloro-4-methylsulfonylbenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid
SMILESCS(=O)(=O)c1ccc(C(=O)NC(Cc2ccc3nc(-c4c(Cl)cccc4Cl)ccc3c2)C(=O)O)c(Cl)c1
InChIInChI=1S/C26H19Cl3N2O5S/c1-37(35,36)16-7-8-17(20(29)13-16)25(32)31-23(26(33)34)12-14-5-9-21-15(11-14)6-10-22(30-21)24-18(27)3-2-4-19(24)28/h2-11,13,23H,12H2,1H3,(H,31,32)(H,33,34)
InChIKeyGWXWMVWWYIESGE-UHFFFAOYSA-N
XLogP5.69
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.87
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-methylsulfonylbenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid?
The IUPAC name of 2-[(2-chloro-4-methylsulfonylbenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid (CID 10415792) is 2-[(2-chloro-4-methylsulfonylbenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid.
What is the SMILES notation for 2-[(2-chloro-4-methylsulfonylbenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid?
The canonical SMILES for 2-[(2-chloro-4-methylsulfonylbenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid is CS(=O)(=O)c1ccc(C(=O)NC(Cc2ccc3nc(-c4c(Cl)cccc4Cl)ccc3c2)C(=O)O)c(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-methylsulfonylbenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid?
The InChIKey is GWXWMVWWYIESGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl3N2O5S/c1-37(35,36)16-7-8-17(20(29)13-16)25(32)31-23(26(33)34)12-14-5-9-21-15(11-14)6-10-22(30-21)24-18(27)3-2-4-19(24)28/h2-11,13,23H,12H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 2-[(2-chloro-4-methylsulfonylbenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid?
2-[(2-chloro-4-methylsulfonylbenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid has a molecular weight of 577.87 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-methylsulfonylbenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid is sourced from PubChem (CID 10415792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).