4-[[4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid

C22H17ClN2O6S — CID 24762631

IUPAC4-[[4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2ccc3c(c2)N(S(=O)(=O)c2cccc(Cl)c2)CCO3)cc1
InChIInChI=1S/C22H17ClN2O6S/c23-16-2-1-3-18(13-16)32(29,30)25-10-11-31-20-9-6-15(12-19(20)25)21(26)24-17-7-4-14(5-8-17)22(27)28/h1-9,12-13H,10-11H2,(H,24,26)(H,27,28)
InChIKeyYHAMKAQHFZITPX-UHFFFAOYSA-N
MW472.91 g/mol
LogP3.88
Rot. Bonds5

About 4-[[4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid

4-[[4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid (PubChem CID 24762631) has the molecular formula C22H17ClN2O6S and a molecular weight of 472.91 g/mol. Its IUPAC name is 4-[[4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid
PubChem CID24762631
Molecular FormulaC22H17ClN2O6S
Molecular Weight472.91 g/mol
Exact Mass472.05
IUPAC Name4-[[4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2ccc3c(c2)N(S(=O)(=O)c2cccc(Cl)c2)CCO3)cc1
InChIInChI=1S/C22H17ClN2O6S/c23-16-2-1-3-18(13-16)32(29,30)25-10-11-31-20-9-6-15(12-19(20)25)21(26)24-17-7-4-14(5-8-17)22(27)28/h1-9,12-13H,10-11H2,(H,24,26)(H,27,28)
InChIKeyYHAMKAQHFZITPX-UHFFFAOYSA-N
XLogP3.88
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.91
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid (CID 24762631) is 4-[[4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2ccc3c(c2)N(S(=O)(=O)c2cccc(Cl)c2)CCO3)cc1.
What is the InChIKey of 4-[[4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid?
The InChIKey is YHAMKAQHFZITPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O6S/c23-16-2-1-3-18(13-16)32(29,30)25-10-11-31-20-9-6-15(12-19(20)25)21(26)24-17-7-4-14(5-8-17)22(27)28/h1-9,12-13H,10-11H2,(H,24,26)(H,27,28).
What are the key properties of 4-[[4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid?
4-[[4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid has a molecular weight of 472.91 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 24762631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).