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

C21H23Cl2NO4S — CID 53384065

IUPAC1-(3,4-dichlorophenyl)-2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2[C@H](CC(=O)c3ccc(Cl)c(Cl)c3)OC[C@@H]2C(C)C)cc1
InChIInChI=1S/C21H23Cl2NO4S/c1-13(2)19-12-28-21(11-20(25)15-6-9-17(22)18(23)10-15)24(19)29(26,27)16-7-4-14(3)5-8-16/h4-10,13,19,21H,11-12H2,1-3H3/t19-,21+/m1/s1
InChIKeyTUPXHAZMPRGPDE-CTNGQTDRSA-N
MW456.39 g/mol
LogP4.95
Rot. Bonds6

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

1-(3,4-dichlorophenyl)-2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]ethanone (PubChem CID 53384065) has the molecular formula C21H23Cl2NO4S and a molecular weight of 456.39 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]ethanone
PubChem CID53384065
Molecular FormulaC21H23Cl2NO4S
Molecular Weight456.39 g/mol
Exact Mass455.07
IUPAC Name1-(3,4-dichlorophenyl)-2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2[C@H](CC(=O)c3ccc(Cl)c(Cl)c3)OC[C@@H]2C(C)C)cc1
InChIInChI=1S/C21H23Cl2NO4S/c1-13(2)19-12-28-21(11-20(25)15-6-9-17(22)18(23)10-15)24(19)29(26,27)16-7-4-14(3)5-8-16/h4-10,13,19,21H,11-12H2,1-3H3/t19-,21+/m1/s1
InChIKeyTUPXHAZMPRGPDE-CTNGQTDRSA-N
XLogP4.95
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.39
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]ethanone?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]ethanone (CID 53384065) is 1-(3,4-dichlorophenyl)-2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]ethanone.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]ethanone?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]ethanone is Cc1ccc(S(=O)(=O)N2[C@H](CC(=O)c3ccc(Cl)c(Cl)c3)OC[C@@H]2C(C)C)cc1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]ethanone?
The InChIKey is TUPXHAZMPRGPDE-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H23Cl2NO4S/c1-13(2)19-12-28-21(11-20(25)15-6-9-17(22)18(23)10-15)24(19)29(26,27)16-7-4-14(3)5-8-16/h4-10,13,19,21H,11-12H2,1-3H3/t19-,21+/m1/s1.
What are the key properties of 1-(3,4-dichlorophenyl)-2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]ethanone?
1-(3,4-dichlorophenyl)-2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]ethanone has a molecular weight of 456.39 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]ethanone is sourced from PubChem (CID 53384065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).