ethyl 3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]benzoate

C23H25N3O7S — CID 3244888

IUPACethyl 3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)noc2C)c1
InChIInChI=1S/C23H25N3O7S/c1-5-32-23(28)17-7-6-8-18(13-17)24-21(27)14-26(19-9-11-20(31-4)12-10-19)34(29,30)22-15(2)25-33-16(22)3/h6-13H,5,14H2,1-4H3,(H,24,27)
InChIKeyWZCMVISPLOMENV-UHFFFAOYSA-N
MW487.53 g/mol
LogP3.31
Rot. Bonds9

About ethyl 3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]benzoate

ethyl 3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]benzoate (PubChem CID 3244888) has the molecular formula C23H25N3O7S and a molecular weight of 487.53 g/mol. Its IUPAC name is ethyl 3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]benzoate
PubChem CID3244888
Molecular FormulaC23H25N3O7S
Molecular Weight487.53 g/mol
Exact Mass487.14
IUPAC Nameethyl 3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)noc2C)c1
InChIInChI=1S/C23H25N3O7S/c1-5-32-23(28)17-7-6-8-18(13-17)24-21(27)14-26(19-9-11-20(31-4)12-10-19)34(29,30)22-15(2)25-33-16(22)3/h6-13H,5,14H2,1-4H3,(H,24,27)
InChIKeyWZCMVISPLOMENV-UHFFFAOYSA-N
XLogP3.31
TPSA128.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]benzoate with MolForge

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Related Compounds

N~2~-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-N~1~-(2-ethoxyphenyl)-N~2~-(4-methylphenyl)glycinamide
CID 3244009
2-[N-(4-Methoxyphenyl)3,5-dimethyl-1,2-oxazole-4-sulfonamido]-N-[(4-methylphenyl)methyl]acetamide
CID 20858863
N-{4-[({[3-(4-methoxyphenyl)-5-isoxazolyl]methyl}amino)sulfonyl]phenyl}acetamide
CID 1484365
3-{[N-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-N-(4-methoxyphenyl)glycyl]amino}-4-methylbenzoic acid
CID 3235689
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-(4-methoxyphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 3235841
N~2~-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-N~2~-(4-ethoxyphenyl)-N~1~-(3-methoxybenzyl)glycinamide
CID 3236341
N~2~-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-N~1~-(3-methoxybenzyl)-N~2~-(4-methoxyphenyl)glycinamide
CID 3238782
N~2~-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-N~1~-(2-methoxy-5-methylphenyl)-N~2~-(4-methoxyphenyl)glycinamide
CID 3239140
N-(3,4-dimethoxyphenyl)-4-{[(3,5-dimethylisoxazol-4-yl)sulfonyl]amino}benzamide
CID 3239202
3-{[N-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-N-(4-methoxyphenyl)glycyl]amino}benzoic acid
CID 3240392
4-{[(3,5-dimethylisoxazol-4-yl)sulfonyl]amino}-N-(2-methoxyphenyl)benzamide
CID 3243715
N-(3,4-Dimethoxyphenyl)-2-[N-(3,5-dimethylphenyl)3,5-dimethyl-1,2-oxazole-4-sulfonamido]acetamide
CID 5307156

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]benzoate (CID 3244888) is ethyl 3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)noc2C)c1.
What is the InChIKey of ethyl 3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]benzoate?
The InChIKey is WZCMVISPLOMENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O7S/c1-5-32-23(28)17-7-6-8-18(13-17)24-21(27)14-26(19-9-11-20(31-4)12-10-19)34(29,30)22-15(2)25-33-16(22)3/h6-13H,5,14H2,1-4H3,(H,24,27).
What are the key properties of ethyl 3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]benzoate?
ethyl 3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]benzoate has a molecular weight of 487.53 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methoxyanilino]acetyl]amino]benzoate is sourced from PubChem (CID 3244888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).