trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid

C27H25ClN2O6S — CID 25263201

About trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 25263201) has the molecular formula C27H25ClN2O6S and a molecular weight of 541.03 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid
• PubChem CID: 25263201
• Molecular Formula: C27H25ClN2O6S
• Molecular Weight: 541.03 g/mol
• Exact Mass: 540.11
• IUPAC Name: trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid
• SMILES: O=C1OCCN1CCN([C@]1(C(=O)O)C[C@H]1c1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C27H25ClN2O6S/c28-22-10-6-19(7-11-22)20-8-12-23(13-9-20)37(34,35)30(15-14-29-16-17-36-26(29)33)27(25(31)32)18-24(27)21-4-2-1-3-5-21/h1-13,24H,14-18H2,(H,31,32)/t24-,27+/m0/s1
• InChIKey: CSCGLFLCRANIKK-RPLLCQBOSA-N
• XLogP: 4.46
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.03
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid (CID 25263201) is trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid is O=C1OCCN1CCN([C@]1(C(=O)O)C[C@H]1c1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.

What is the InChIKey of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?

The InChIKey is CSCGLFLCRANIKK-RPLLCQBOSA-N. The full InChI is InChI=1S/C27H25ClN2O6S/c28-22-10-6-19(7-11-22)20-8-12-23(13-9-20)37(34,35)30(15-14-29-16-17-36-26(29)33)27(25(31)32)18-24(27)21-4-2-1-3-5-21/h1-13,24H,14-18H2,(H,31,32)/t24-,27+/m0/s1.

What are the key properties of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?

trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 541.03 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 25263201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).