1-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]propan-2-one

C16H23NO4S — CID 53384064

IUPAC1-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]propan-2-one
SMILESCC(=O)C[C@@H]1OC[C@H](C(C)C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H23NO4S/c1-11(2)15-10-21-16(9-13(4)18)17(15)22(19,20)14-7-5-12(3)6-8-14/h5-8,11,15-16H,9-10H2,1-4H3/t15-,16+/m1/s1
InChIKeyAUDKOMYHWQHSKB-CVEARBPZSA-N
MW325.43 g/mol
LogP2.35
Rot. Bonds5

About 1-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]propan-2-one

1-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]propan-2-one (PubChem CID 53384064) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is 1-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]propan-2-one
PubChem CID53384064
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name1-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]propan-2-one
SMILESCC(=O)C[C@@H]1OC[C@H](C(C)C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H23NO4S/c1-11(2)15-10-21-16(9-13(4)18)17(15)22(19,20)14-7-5-12(3)6-8-14/h5-8,11,15-16H,9-10H2,1-4H3/t15-,16+/m1/s1
InChIKeyAUDKOMYHWQHSKB-CVEARBPZSA-N
XLogP2.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate
CID 24180273
1-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]propan-2-one
CID 53384074
methyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53384071
ethyl 2-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]acetate
CID 53384088
ethyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53382883
ethyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate
CID 53384061
ethyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53384072
Carbonic anhydrase inhibitors (CAIs), 4
CID 129012497
2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]-1-phenylethanone
CID 53384069
methyl 2-[(2S,4S)-4-(hydroxymethyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53384080
1-[(2S)-3-(4-methylphenyl)sulfonyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]propan-2-one
CID 53384091
2-[(2R,4R)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]ethanol
CID 53384264

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]propan-2-one?
The IUPAC name of 1-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]propan-2-one (CID 53384064) is 1-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]propan-2-one.
What is the SMILES notation for 1-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]propan-2-one?
The canonical SMILES for 1-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]propan-2-one is CC(=O)C[C@@H]1OC[C@H](C(C)C)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]propan-2-one?
The InChIKey is AUDKOMYHWQHSKB-CVEARBPZSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-11(2)15-10-21-16(9-13(4)18)17(15)22(19,20)14-7-5-12(3)6-8-14/h5-8,11,15-16H,9-10H2,1-4H3/t15-,16+/m1/s1.
What are the key properties of 1-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]propan-2-one?
1-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]propan-2-one has a molecular weight of 325.43 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]propan-2-one is sourced from PubChem (CID 53384064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).