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

C26H25ClN2O7S — CID 152541127

IUPAC2-[3-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]ethyl acetate
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3cccc(CCOC(C)=O)c3)cc21
InChIInChI=1S/C26H25ClN2O7S/c1-17(30)35-12-10-18-4-3-5-21(14-18)28-26(31)19-6-8-23-22(15-19)29(11-13-36-23)37(32,33)25-16-20(27)7-9-24(25)34-2/h3-9,14-16H,10-13H2,1-2H3,(H,28,31)
InChIKeyYLOIMSGSCAUEEW-UHFFFAOYSA-N
MW545.01 g/mol
LogP4.29
Rot. Bonds8

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

2-[3-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]ethyl acetate (PubChem CID 152541127) has the molecular formula C26H25ClN2O7S and a molecular weight of 545.01 g/mol. Its IUPAC name is 2-[3-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]ethyl acetate.

Molecular Properties

Compound Name2-[3-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]ethyl acetate
PubChem CID152541127
Molecular FormulaC26H25ClN2O7S
Molecular Weight545.01 g/mol
Exact Mass544.11
IUPAC Name2-[3-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]ethyl acetate
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3cccc(CCOC(C)=O)c3)cc21
InChIInChI=1S/C26H25ClN2O7S/c1-17(30)35-12-10-18-4-3-5-21(14-18)28-26(31)19-6-8-23-22(15-19)29(11-13-36-23)37(32,33)25-16-20(27)7-9-24(25)34-2/h3-9,14-16H,10-13H2,1-2H3,(H,28,31)
InChIKeyYLOIMSGSCAUEEW-UHFFFAOYSA-N
XLogP4.29
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.01
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]ethyl acetate?
The IUPAC name of 2-[3-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]ethyl acetate (CID 152541127) is 2-[3-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]ethyl acetate.
What is the SMILES notation for 2-[3-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]ethyl acetate?
The canonical SMILES for 2-[3-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]ethyl acetate is COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3cccc(CCOC(C)=O)c3)cc21.
What is the InChIKey of 2-[3-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]ethyl acetate?
The InChIKey is YLOIMSGSCAUEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O7S/c1-17(30)35-12-10-18-4-3-5-21(14-18)28-26(31)19-6-8-23-22(15-19)29(11-13-36-23)37(32,33)25-16-20(27)7-9-24(25)34-2/h3-9,14-16H,10-13H2,1-2H3,(H,28,31).
What are the key properties of 2-[3-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]ethyl acetate?
2-[3-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]ethyl acetate has a molecular weight of 545.01 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]ethyl acetate is sourced from PubChem (CID 152541127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).