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

C23H27NO5S — CID 53384090

IUPACbenzyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate
SMILESCc1ccc(S(=O)(=O)N2C3CCCCC3O[C@H]2CC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H27NO5S/c1-17-11-13-19(14-12-17)30(26,27)24-20-9-5-6-10-21(20)29-22(24)15-23(25)28-16-18-7-3-2-4-8-18/h2-4,7-8,11-14,20-22H,5-6,9-10,15-16H2,1H3/t20?,21?,22-/m0/s1
InChIKeyNRZMIYPGIIJRHE-HRTMPFAESA-N
MW429.54 g/mol
LogP3.79
Rot. Bonds6

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

benzyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate (PubChem CID 53384090) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is benzyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate
PubChem CID53384090
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Namebenzyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate
SMILESCc1ccc(S(=O)(=O)N2C3CCCCC3O[C@H]2CC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H27NO5S/c1-17-11-13-19(14-12-17)30(26,27)24-20-9-5-6-10-21(20)29-22(24)15-23(25)28-16-18-7-3-2-4-8-18/h2-4,7-8,11-14,20-22H,5-6,9-10,15-16H2,1H3/t20?,21?,22-/m0/s1
InChIKeyNRZMIYPGIIJRHE-HRTMPFAESA-N
XLogP3.79
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate?
The IUPAC name of benzyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate (CID 53384090) is benzyl 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 benzyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate?
The canonical SMILES for benzyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate is Cc1ccc(S(=O)(=O)N2C3CCCCC3O[C@H]2CC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate?
The InChIKey is NRZMIYPGIIJRHE-HRTMPFAESA-N. The full InChI is InChI=1S/C23H27NO5S/c1-17-11-13-19(14-12-17)30(26,27)24-20-9-5-6-10-21(20)29-22(24)15-23(25)28-16-18-7-3-2-4-8-18/h2-4,7-8,11-14,20-22H,5-6,9-10,15-16H2,1H3/t20?,21?,22-/m0/s1.
What are the key properties of benzyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate?
benzyl 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 429.54 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 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 53384090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).