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

C25H27NO4S — CID 53384068

IUPAC2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]-1-naphthalen-1-ylethanone
SMILESCc1ccc(S(=O)(=O)N2[C@H](CC(=O)c3cccc4ccccc34)OC[C@@H]2C(C)C)cc1
InChIInChI=1S/C25H27NO4S/c1-17(2)23-16-30-25(26(23)31(28,29)20-13-11-18(3)12-14-20)15-24(27)22-10-6-8-19-7-4-5-9-21(19)22/h4-14,17,23,25H,15-16H2,1-3H3/t23-,25+/m1/s1
InChIKeyORVPYTMDDAVKIT-NOZRDPDXSA-N
MW437.56 g/mol
LogP4.79
Rot. Bonds6

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

2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]-1-naphthalen-1-ylethanone (PubChem CID 53384068) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]-1-naphthalen-1-ylethanone.

Molecular Properties

Compound Name2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]-1-naphthalen-1-ylethanone
PubChem CID53384068
Molecular FormulaC25H27NO4S
Molecular Weight437.56 g/mol
Exact Mass437.17
IUPAC Name2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]-1-naphthalen-1-ylethanone
SMILESCc1ccc(S(=O)(=O)N2[C@H](CC(=O)c3cccc4ccccc34)OC[C@@H]2C(C)C)cc1
InChIInChI=1S/C25H27NO4S/c1-17(2)23-16-30-25(26(23)31(28,29)20-13-11-18(3)12-14-20)15-24(27)22-10-6-8-19-7-4-5-9-21(19)22/h4-14,17,23,25H,15-16H2,1-3H3/t23-,25+/m1/s1
InChIKeyORVPYTMDDAVKIT-NOZRDPDXSA-N
XLogP4.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]-1-naphthalen-1-ylethanone?
The IUPAC name of 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]-1-naphthalen-1-ylethanone (CID 53384068) is 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]-1-naphthalen-1-ylethanone.
What is the SMILES notation for 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]-1-naphthalen-1-ylethanone?
The canonical SMILES for 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]-1-naphthalen-1-ylethanone is Cc1ccc(S(=O)(=O)N2[C@H](CC(=O)c3cccc4ccccc34)OC[C@@H]2C(C)C)cc1.
What is the InChIKey of 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]-1-naphthalen-1-ylethanone?
The InChIKey is ORVPYTMDDAVKIT-NOZRDPDXSA-N. The full InChI is InChI=1S/C25H27NO4S/c1-17(2)23-16-30-25(26(23)31(28,29)20-13-11-18(3)12-14-20)15-24(27)22-10-6-8-19-7-4-5-9-21(19)22/h4-14,17,23,25H,15-16H2,1-3H3/t23-,25+/m1/s1.
What are the key properties of 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]-1-naphthalen-1-ylethanone?
2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]-1-naphthalen-1-ylethanone has a molecular weight of 437.56 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]-1-naphthalen-1-ylethanone is sourced from PubChem (CID 53384068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).