ethyl 2-[4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-methyl-2H-1,3-benzoxazole-5-carbonyl]amino]phenyl]acetate

C26H25ClN2O7S — CID 66789380

IUPACethyl 2-[4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-methyl-2H-1,3-benzoxazole-5-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)c2cc(C)c3c(c2)N(S(=O)(=O)c2cc(Cl)ccc2OC)CO3)cc1
InChIInChI=1S/C26H25ClN2O7S/c1-4-35-24(30)12-17-5-8-20(9-6-17)28-26(31)18-11-16(2)25-21(13-18)29(15-36-25)37(32,33)23-14-19(27)7-10-22(23)34-3/h5-11,13-14H,4,12,15H2,1-3H3,(H,28,31)
InChIKeyJAZFXCWJLHSBIY-UHFFFAOYSA-N
MW545.01 g/mol
LogP4.56
Rot. Bonds8

About ethyl 2-[4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-methyl-2H-1,3-benzoxazole-5-carbonyl]amino]phenyl]acetate

ethyl 2-[4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-methyl-2H-1,3-benzoxazole-5-carbonyl]amino]phenyl]acetate (PubChem CID 66789380) has the molecular formula C26H25ClN2O7S and a molecular weight of 545.01 g/mol. Its IUPAC name is ethyl 2-[4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-methyl-2H-1,3-benzoxazole-5-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-methyl-2H-1,3-benzoxazole-5-carbonyl]amino]phenyl]acetate
PubChem CID66789380
Molecular FormulaC26H25ClN2O7S
Molecular Weight545.01 g/mol
Exact Mass544.11
IUPAC Nameethyl 2-[4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-methyl-2H-1,3-benzoxazole-5-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)c2cc(C)c3c(c2)N(S(=O)(=O)c2cc(Cl)ccc2OC)CO3)cc1
InChIInChI=1S/C26H25ClN2O7S/c1-4-35-24(30)12-17-5-8-20(9-6-17)28-26(31)18-11-16(2)25-21(13-18)29(15-36-25)37(32,33)23-14-19(27)7-10-22(23)34-3/h5-11,13-14H,4,12,15H2,1-3H3,(H,28,31)
InChIKeyJAZFXCWJLHSBIY-UHFFFAOYSA-N
XLogP4.56
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 ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-methyl-2H-1,3-benzoxazole-5-carbonyl]amino]phenyl]acetate with MolForge

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Related Compounds

ethyl 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carbonyl]amino]benzoate
CID 66788838
ethyl 2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl]amino]phenyl]acetate
CID 66790192
4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-fluoro-2H-1,3-benzoxazole-5-carbonyl]amino]benzoic acid
CID 24763125
2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-4-methyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid
CID 24962708
4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carbonyl]amino]benzoic acid
CID 24762962
2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]phenyl]acetic acid
CID 46213896
ethyl 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-methoxybenzoate
CID 66789368
3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carboxamide
CID 141181138
N-[4-(2-amino-2-oxoethyl)phenyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 39280812
ethyl 2-[4-[(2-methoxy-5-methylbenzoyl)amino]phenyl]acetate
CID 23453048
methyl 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-methyl-2,3-dihydroindole-6-carboxylate
CID 68695985
2-[3-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]ethyl acetate
CID 152541127

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-methyl-2H-1,3-benzoxazole-5-carbonyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-methyl-2H-1,3-benzoxazole-5-carbonyl]amino]phenyl]acetate (CID 66789380) is ethyl 2-[4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-methyl-2H-1,3-benzoxazole-5-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-methyl-2H-1,3-benzoxazole-5-carbonyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-methyl-2H-1,3-benzoxazole-5-carbonyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)c2cc(C)c3c(c2)N(S(=O)(=O)c2cc(Cl)ccc2OC)CO3)cc1.
What is the InChIKey of ethyl 2-[4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-methyl-2H-1,3-benzoxazole-5-carbonyl]amino]phenyl]acetate?
The InChIKey is JAZFXCWJLHSBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O7S/c1-4-35-24(30)12-17-5-8-20(9-6-17)28-26(31)18-11-16(2)25-21(13-18)29(15-36-25)37(32,33)23-14-19(27)7-10-22(23)34-3/h5-11,13-14H,4,12,15H2,1-3H3,(H,28,31).
What are the key properties of ethyl 2-[4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-methyl-2H-1,3-benzoxazole-5-carbonyl]amino]phenyl]acetate?
ethyl 2-[4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-methyl-2H-1,3-benzoxazole-5-carbonyl]amino]phenyl]acetate has a molecular weight of 545.01 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-methyl-2H-1,3-benzoxazole-5-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 66789380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).