trans-(1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(4-methoxycarbonylimidazol-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid;hydrochloride

C29H27Cl2N3O6S — CID 46882593

About trans-(1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(4-methoxycarbonylimidazol-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid;hydrochloride

trans-(1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(4-methoxycarbonylimidazol-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid;hydrochloride (PubChem CID 46882593) has the molecular formula C29H27Cl2N3O6S and a molecular weight of 616.52 g/mol. Its IUPAC name is trans-(1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(4-methoxycarbonylimidazol-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: trans-(1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(4-methoxycarbonylimidazol-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid;hydrochloride
• PubChem CID: 46882593
• Molecular Formula: C29H27Cl2N3O6S
• Molecular Weight: 616.52 g/mol
• Exact Mass: 615.10
• IUPAC Name: trans-(1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(4-methoxycarbonylimidazol-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid;hydrochloride
• SMILES: COC(=O)c1cn(CCN([C@@]2(C(=O)O)C[C@@H]2c2ccccc2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)cn1.Cl
• InChI: InChI=1S/C29H26ClN3O6S.ClH/c1-39-27(34)26-18-32(19-31-26)15-16-33(29(28(35)36)17-25(29)22-5-3-2-4-6-22)40(37,38)24-13-9-21(10-14-24)20-7-11-23(30)12-8-20;/h2-14,18-19,25H,15-17H2,1H3,(H,35,36);1H/t25-,29+;/m1./s1
• InChIKey: YSFBYGRKGZCJCU-JHFDCIAHSA-N
• XLogP: 5.11
• TPSA: 118.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.52
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of trans-(1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(4-methoxycarbonylimidazol-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid;hydrochloride (CID 46882593) is trans-(1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(4-methoxycarbonylimidazol-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid;hydrochloride.

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

The canonical SMILES for trans-(1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(4-methoxycarbonylimidazol-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid;hydrochloride is COC(=O)c1cn(CCN([C@@]2(C(=O)O)C[C@@H]2c2ccccc2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)cn1.Cl.

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

The InChIKey is YSFBYGRKGZCJCU-JHFDCIAHSA-N. The full InChI is InChI=1S/C29H26ClN3O6S.ClH/c1-39-27(34)26-18-32(19-31-26)15-16-33(29(28(35)36)17-25(29)22-5-3-2-4-6-22)40(37,38)24-13-9-21(10-14-24)20-7-11-23(30)12-8-20;/h2-14,18-19,25H,15-17H2,1H3,(H,35,36);1H/t25-,29+;/m1./s1.

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

trans-(1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(4-methoxycarbonylimidazol-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid;hydrochloride has a molecular weight of 616.52 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(4-methoxycarbonylimidazol-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 46882593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).