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

C17H23NO4S — CID 53384091

IUPAC1-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]propan-2-one
SMILESCC(=O)C[C@@H]1OC2CCCCC2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO4S/c1-12-7-9-14(10-8-12)23(20,21)18-15-5-3-4-6-16(15)22-17(18)11-13(2)19/h7-10,15-17H,3-6,11H2,1-2H3/t15?,16?,17-/m0/s1
InChIKeyBBSZDINBYONUPH-JCYILVPMSA-N
MW337.44 g/mol
LogP2.63
Rot. Bonds4

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

1-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]propan-2-one (PubChem CID 53384091) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is 1-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]propan-2-one
PubChem CID53384091
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name1-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]propan-2-one
SMILESCC(=O)C[C@@H]1OC2CCCCC2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO4S/c1-12-7-9-14(10-8-12)23(20,21)18-15-5-3-4-6-16(15)22-17(18)11-13(2)19/h7-10,15-17H,3-6,11H2,1-2H3/t15?,16?,17-/m0/s1
InChIKeyBBSZDINBYONUPH-JCYILVPMSA-N
XLogP2.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]propan-2-one?
The IUPAC name of 1-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]propan-2-one (CID 53384091) is 1-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]propan-2-one.
What is the SMILES notation for 1-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]propan-2-one?
The canonical SMILES for 1-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]propan-2-one is CC(=O)C[C@@H]1OC2CCCCC2N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]propan-2-one?
The InChIKey is BBSZDINBYONUPH-JCYILVPMSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-12-7-9-14(10-8-12)23(20,21)18-15-5-3-4-6-16(15)22-17(18)11-13(2)19/h7-10,15-17H,3-6,11H2,1-2H3/t15?,16?,17-/m0/s1.
What are the key properties of 1-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]propan-2-one?
1-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]propan-2-one has a molecular weight of 337.44 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]propan-2-one is sourced from PubChem (CID 53384091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).