4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid

C24H18ClF3N2O7S — CID 24762963

IUPAC4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c1cc(C(=O)Nc1ccc(C(=O)O)cc1)cc2C(F)(F)F
InChIInChI=1S/C24H18ClF3N2O7S/c1-36-19-7-4-15(25)12-20(19)38(34,35)30-8-9-37-21-17(24(26,27)28)10-14(11-18(21)30)22(31)29-16-5-2-13(3-6-16)23(32)33/h2-7,10-12H,8-9H2,1H3,(H,29,31)(H,32,33)
InChIKeyZJXIUZJUNQDBEH-UHFFFAOYSA-N
MW570.93 g/mol
LogP4.91
Rot. Bonds6

About 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid

4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid (PubChem CID 24762963) has the molecular formula C24H18ClF3N2O7S and a molecular weight of 570.93 g/mol. Its IUPAC name is 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid
PubChem CID24762963
Molecular FormulaC24H18ClF3N2O7S
Molecular Weight570.93 g/mol
Exact Mass570.05
IUPAC Name4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c1cc(C(=O)Nc1ccc(C(=O)O)cc1)cc2C(F)(F)F
InChIInChI=1S/C24H18ClF3N2O7S/c1-36-19-7-4-15(25)12-20(19)38(34,35)30-8-9-37-21-17(24(26,27)28)10-14(11-18(21)30)22(31)29-16-5-2-13(3-6-16)23(32)33/h2-7,10-12H,8-9H2,1H3,(H,29,31)(H,32,33)
InChIKeyZJXIUZJUNQDBEH-UHFFFAOYSA-N
XLogP4.91
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.93
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid (CID 24762963) is 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid is COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c1cc(C(=O)Nc1ccc(C(=O)O)cc1)cc2C(F)(F)F.
What is the InChIKey of 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid?
The InChIKey is ZJXIUZJUNQDBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N2O7S/c1-36-19-7-4-15(25)12-20(19)38(34,35)30-8-9-37-21-17(24(26,27)28)10-14(11-18(21)30)22(31)29-16-5-2-13(3-6-16)23(32)33/h2-7,10-12H,8-9H2,1H3,(H,29,31)(H,32,33).
What are the key properties of 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid?
4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid has a molecular weight of 570.93 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 24762963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).