trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-imidazol-1-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid

C27H24ClN3O4S — CID 25263208

IUPACtrans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-imidazol-1-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(N(CCn2ccnc2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C27H24ClN3O4S/c28-23-10-6-20(7-11-23)21-8-12-24(13-9-21)36(34,35)31(17-16-30-15-14-29-19-30)27(26(32)33)18-25(27)22-4-2-1-3-5-22/h1-15,19,25H,16-18H2,(H,32,33)/t25-,27+/m0/s1
InChIKeyXECQSZJHRKQZRD-AHKZPQOWSA-N
MW522.03 g/mol
LogP4.91
Rot. Bonds9

About trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-imidazol-1-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-imidazol-1-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 25263208) has the molecular formula C27H24ClN3O4S and a molecular weight of 522.03 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-imidazol-1-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-imidazol-1-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID25263208
Molecular FormulaC27H24ClN3O4S
Molecular Weight522.03 g/mol
Exact Mass521.12
IUPAC Nametrans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-imidazol-1-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(N(CCn2ccnc2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C27H24ClN3O4S/c28-23-10-6-20(7-11-23)21-8-12-24(13-9-21)36(34,35)31(17-16-30-15-14-29-19-30)27(26(32)33)18-25(27)22-4-2-1-3-5-22/h1-15,19,25H,16-18H2,(H,32,33)/t25-,27+/m0/s1
InChIKeyXECQSZJHRKQZRD-AHKZPQOWSA-N
XLogP4.91
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.03
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-imidazol-1-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-imidazol-1-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid (CID 25263208) is trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-imidazol-1-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-imidazol-1-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-imidazol-1-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid is O=C(O)[C@@]1(N(CCn2ccnc2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1ccccc1.
What is the InChIKey of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-imidazol-1-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is XECQSZJHRKQZRD-AHKZPQOWSA-N. The full InChI is InChI=1S/C27H24ClN3O4S/c28-23-10-6-20(7-11-23)21-8-12-24(13-9-21)36(34,35)31(17-16-30-15-14-29-19-30)27(26(32)33)18-25(27)22-4-2-1-3-5-22/h1-15,19,25H,16-18H2,(H,32,33)/t25-,27+/m0/s1.
What are the key properties of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-imidazol-1-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-imidazol-1-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 522.03 g/mol, XLogP of 4.91, 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-imidazol-1-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 25263208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).