2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]phenyl]acetic acid

C24H21ClN2O7S2 — CID 46213896

About 2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]phenyl]acetic acid

2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]phenyl]acetic acid (PubChem CID 46213896) has the molecular formula C24H21ClN2O7S2 and a molecular weight of 549.03 g/mol. Its IUPAC name is 2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]phenyl]acetic acid
• PubChem CID: 46213896
• Molecular Formula: C24H21ClN2O7S2
• Molecular Weight: 549.03 g/mol
• Exact Mass: 548.05
• IUPAC Name: 2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]phenyl]acetic acid
• SMILES: COc1ccc(Cl)cc1S(=O)(=O)N1CCS(=O)c2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21
• InChI: InChI=1S/C24H21ClN2O7S2/c1-34-20-8-5-17(25)14-22(20)36(32,33)27-10-11-35(31)21-9-4-16(13-19(21)27)24(30)26-18-6-2-15(3-7-18)12-23(28)29/h2-9,13-14H,10-12H2,1H3,(H,26,30)(H,28,29)
• InChIKey: NGUCAEKSKKHOCR-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 130.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.03
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]phenyl]acetic acid?

The IUPAC name of 2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]phenyl]acetic acid (CID 46213896) is 2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]phenyl]acetic acid?

The canonical SMILES for 2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]phenyl]acetic acid is COc1ccc(Cl)cc1S(=O)(=O)N1CCS(=O)c2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc21.

What is the InChIKey of 2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]phenyl]acetic acid?

The InChIKey is NGUCAEKSKKHOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O7S2/c1-34-20-8-5-17(25)14-22(20)36(32,33)27-10-11-35(31)21-9-4-16(13-19(21)27)24(30)26-18-6-2-15(3-7-18)12-23(28)29/h2-9,13-14H,10-12H2,1H3,(H,26,30)(H,28,29).

What are the key properties of 2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]phenyl]acetic acid?

2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]phenyl]acetic acid has a molecular weight of 549.03 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 46213896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).