ethyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate

C18H25NO5S — CID 53384088

IUPACethyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1OC2CCCCC2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H25NO5S/c1-3-23-18(20)12-17-19(15-6-4-5-7-16(15)24-17)25(21,22)14-10-8-13(2)9-11-14/h8-11,15-17H,3-7,12H2,1-2H3/t15?,16?,17-/m0/s1
InChIKeyJRDPYMUGXIWUEZ-JCYILVPMSA-N
MW367.47 g/mol
LogP2.61
Rot. Bonds5

About ethyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate

ethyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate (PubChem CID 53384088) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is ethyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate
PubChem CID53384088
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Nameethyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1OC2CCCCC2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H25NO5S/c1-3-23-18(20)12-17-19(15-6-4-5-7-16(15)24-17)25(21,22)14-10-8-13(2)9-11-14/h8-11,15-17H,3-7,12H2,1-2H3/t15?,16?,17-/m0/s1
InChIKeyJRDPYMUGXIWUEZ-JCYILVPMSA-N
XLogP2.61
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate (CID 53384088) is ethyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate is CCOC(=O)C[C@@H]1OC2CCCCC2N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate?
The InChIKey is JRDPYMUGXIWUEZ-JCYILVPMSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-3-23-18(20)12-17-19(15-6-4-5-7-16(15)24-17)25(21,22)14-10-8-13(2)9-11-14/h8-11,15-17H,3-7,12H2,1-2H3/t15?,16?,17-/m0/s1.
What are the key properties of ethyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate?
ethyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate has a molecular weight of 367.47 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate is sourced from PubChem (CID 53384088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).