trans-ethyl (1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-phenylcyclopropane-1-carboxylate

C28H28ClNO6S — CID 59817499

IUPACtrans-ethyl (1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-phenylcyclopropane-1-carboxylate
SMILESCCOC(=O)CN([C@@]1(C(=O)OCC)C[C@@H]1c1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H28ClNO6S/c1-3-35-26(31)19-30(28(27(32)36-4-2)18-25(28)22-8-6-5-7-9-22)37(33,34)24-16-12-21(13-17-24)20-10-14-23(29)15-11-20/h5-17,25H,3-4,18-19H2,1-2H3/t25-,28+/m1/s1
InChIKeyHLOZOYMEQBRFJV-NAKRPHOHSA-N
MW542.05 g/mol
LogP5.05
Rot. Bonds10

About trans-ethyl (1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-phenylcyclopropane-1-carboxylate

trans-ethyl (1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-phenylcyclopropane-1-carboxylate (PubChem CID 59817499) has the molecular formula C28H28ClNO6S and a molecular weight of 542.05 g/mol. Its IUPAC name is trans-ethyl (1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-phenylcyclopropane-1-carboxylate
PubChem CID59817499
Molecular FormulaC28H28ClNO6S
Molecular Weight542.05 g/mol
Exact Mass541.13
IUPAC Nametrans-ethyl (1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-phenylcyclopropane-1-carboxylate
SMILESCCOC(=O)CN([C@@]1(C(=O)OCC)C[C@@H]1c1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H28ClNO6S/c1-3-35-26(31)19-30(28(27(32)36-4-2)18-25(28)22-8-6-5-7-9-22)37(33,34)24-16-12-21(13-17-24)20-10-14-23(29)15-11-20/h5-17,25H,3-4,18-19H2,1-2H3/t25-,28+/m1/s1
InChIKeyHLOZOYMEQBRFJV-NAKRPHOHSA-N
XLogP5.05
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.05
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-phenylcyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-phenylcyclopropane-1-carboxylate (CID 59817499) is trans-ethyl (1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-phenylcyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-phenylcyclopropane-1-carboxylate is CCOC(=O)CN([C@@]1(C(=O)OCC)C[C@@H]1c1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of trans-ethyl (1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-phenylcyclopropane-1-carboxylate?
The InChIKey is HLOZOYMEQBRFJV-NAKRPHOHSA-N. The full InChI is InChI=1S/C28H28ClNO6S/c1-3-35-26(31)19-30(28(27(32)36-4-2)18-25(28)22-8-6-5-7-9-22)37(33,34)24-16-12-21(13-17-24)20-10-14-23(29)15-11-20/h5-17,25H,3-4,18-19H2,1-2H3/t25-,28+/m1/s1.
What are the key properties of trans-ethyl (1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-phenylcyclopropane-1-carboxylate?
trans-ethyl (1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-phenylcyclopropane-1-carboxylate has a molecular weight of 542.05 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 59817499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).