ethyl 2-[(3-chloro-4-methylsulfonylphenyl)methylamino]-1,3-oxazole-4-carboxylate

C14H15ClN2O5S — CID 146092575

IUPACethyl 2-[(3-chloro-4-methylsulfonylphenyl)methylamino]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(NCc2ccc(S(C)(=O)=O)c(Cl)c2)n1
InChIInChI=1S/C14H15ClN2O5S/c1-3-21-13(18)11-8-22-14(17-11)16-7-9-4-5-12(10(15)6-9)23(2,19)20/h4-6,8H,3,7H2,1-2H3,(H,16,17)
InChIKeyFSGCINQKYOOSPZ-UHFFFAOYSA-N
MW358.80 g/mol
LogP2.52
Rot. Bonds6

About ethyl 2-[(3-chloro-4-methylsulfonylphenyl)methylamino]-1,3-oxazole-4-carboxylate

ethyl 2-[(3-chloro-4-methylsulfonylphenyl)methylamino]-1,3-oxazole-4-carboxylate (PubChem CID 146092575) has the molecular formula C14H15ClN2O5S and a molecular weight of 358.80 g/mol. Its IUPAC name is ethyl 2-[(3-chloro-4-methylsulfonylphenyl)methylamino]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-chloro-4-methylsulfonylphenyl)methylamino]-1,3-oxazole-4-carboxylate
PubChem CID146092575
Molecular FormulaC14H15ClN2O5S
Molecular Weight358.80 g/mol
Exact Mass358.04
IUPAC Nameethyl 2-[(3-chloro-4-methylsulfonylphenyl)methylamino]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(NCc2ccc(S(C)(=O)=O)c(Cl)c2)n1
InChIInChI=1S/C14H15ClN2O5S/c1-3-21-13(18)11-8-22-14(17-11)16-7-9-4-5-12(10(15)6-9)23(2,19)20/h4-6,8H,3,7H2,1-2H3,(H,16,17)
InChIKeyFSGCINQKYOOSPZ-UHFFFAOYSA-N
XLogP2.52
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.80
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[(2-methyl-2-methylsulfonylpropyl)amino]-1,3-oxazole-4-carboxylate
CID 113377340
ethyl 2-(furan-2-ylmethylamino)-1,3-oxazole-4-carboxylate
CID 113377062
ethyl 2-(4-chloro-3-fluoroanilino)-1,3-oxazole-4-carboxylate
CID 113377178
ethyl 2-(2-chloro-6-methylanilino)-1,3-oxazole-4-carboxylate
CID 113377331
ethyl 2-(4-fluoroanilino)-1,3-oxazole-4-carboxylate
CID 113377091
ethyl 2-(2-pyridin-4-ylethylamino)-1,3-oxazole-4-carboxylate
CID 113377147
ethyl 2-methylsulfonyl-1,3-oxazole-4-carboxylate
CID 151928550
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-oxazole-4-carboxylate
CID 53404549
ethyl 2-(3-methylbut-2-enylamino)-1,3-oxazole-4-carboxylate
CID 106189842
ethyl 2-(2-butoxyethylamino)-1,3-oxazole-4-carboxylate
CID 113377237
ethyl 2-[(4-tert-butylphenyl)sulfonylamino]-1,3-oxazole-4-carboxylate
CID 84563734
ethyl 2-(2,3,5,6-tetrafluoroanilino)-1,3-oxazole-4-carboxylate
CID 107645105

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chloro-4-methylsulfonylphenyl)methylamino]-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-[(3-chloro-4-methylsulfonylphenyl)methylamino]-1,3-oxazole-4-carboxylate (CID 146092575) is ethyl 2-[(3-chloro-4-methylsulfonylphenyl)methylamino]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(3-chloro-4-methylsulfonylphenyl)methylamino]-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(3-chloro-4-methylsulfonylphenyl)methylamino]-1,3-oxazole-4-carboxylate is CCOC(=O)c1coc(NCc2ccc(S(C)(=O)=O)c(Cl)c2)n1.
What is the InChIKey of ethyl 2-[(3-chloro-4-methylsulfonylphenyl)methylamino]-1,3-oxazole-4-carboxylate?
The InChIKey is FSGCINQKYOOSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O5S/c1-3-21-13(18)11-8-22-14(17-11)16-7-9-4-5-12(10(15)6-9)23(2,19)20/h4-6,8H,3,7H2,1-2H3,(H,16,17).
What are the key properties of ethyl 2-[(3-chloro-4-methylsulfonylphenyl)methylamino]-1,3-oxazole-4-carboxylate?
ethyl 2-[(3-chloro-4-methylsulfonylphenyl)methylamino]-1,3-oxazole-4-carboxylate has a molecular weight of 358.80 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chloro-4-methylsulfonylphenyl)methylamino]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 146092575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).