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

C25H23ClN2O7S — CID 24762396

IUPAC3-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]propanoic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3ccc(CCC(=O)O)cc3)cc21
InChIInChI=1S/C25H23ClN2O7S/c1-34-22-10-6-18(26)15-23(22)36(32,33)28-12-13-35-21-9-5-17(14-20(21)28)25(31)27-19-7-2-16(3-8-19)4-11-24(29)30/h2-3,5-10,14-15H,4,11-13H2,1H3,(H,27,31)(H,29,30)
InChIKeyYLPDWBPBKPLHME-UHFFFAOYSA-N
MW530.99 g/mol
LogP4.21
Rot. Bonds8

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

3-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]propanoic acid (PubChem CID 24762396) has the molecular formula C25H23ClN2O7S and a molecular weight of 530.99 g/mol. Its IUPAC name is 3-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]propanoic acid
PubChem CID24762396
Molecular FormulaC25H23ClN2O7S
Molecular Weight530.99 g/mol
Exact Mass530.09
IUPAC Name3-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]propanoic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3ccc(CCC(=O)O)cc3)cc21
InChIInChI=1S/C25H23ClN2O7S/c1-34-22-10-6-18(26)15-23(22)36(32,33)28-12-13-35-21-9-5-17(14-20(21)28)25(31)27-19-7-2-16(3-8-19)4-11-24(29)30/h2-3,5-10,14-15H,4,11-13H2,1H3,(H,27,31)(H,29,30)
InChIKeyYLPDWBPBKPLHME-UHFFFAOYSA-N
XLogP4.21
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.99
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]propanoic acid (CID 24762396) is 3-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]propanoic acid is COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3ccc(CCC(=O)O)cc3)cc21.
What is the InChIKey of 3-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]propanoic acid?
The InChIKey is YLPDWBPBKPLHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O7S/c1-34-22-10-6-18(26)15-23(22)36(32,33)28-12-13-35-21-9-5-17(14-20(21)28)25(31)27-19-7-2-16(3-8-19)4-11-24(29)30/h2-3,5-10,14-15H,4,11-13H2,1H3,(H,27,31)(H,29,30).
What are the key properties of 3-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]propanoic acid?
3-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]propanoic acid has a molecular weight of 530.99 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 24762396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).