ethyl (1R,2R,3R)-1-amino-2-(3-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate

C18H17Cl2NO4S — CID 124745295

IUPACethyl (1R,2R,3R)-1-amino-2-(3-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(N)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C18H17Cl2NO4S/c1-2-25-17(22)18(21)15(11-4-3-5-13(20)10-11)16(18)26(23,24)14-8-6-12(19)7-9-14/h3-10,15-16H,2,21H2,1H3/t15-,16+,18-/m0/s1
InChIKeyFFXNCYLNVYVEDP-JZXOWHBKSA-N
MW414.31 g/mol
LogP3.19
Rot. Bonds5

About ethyl (1R,2R,3R)-1-amino-2-(3-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate

ethyl (1R,2R,3R)-1-amino-2-(3-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate (PubChem CID 124745295) has the molecular formula C18H17Cl2NO4S and a molecular weight of 414.31 g/mol. Its IUPAC name is ethyl (1R,2R,3R)-1-amino-2-(3-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3R)-1-amino-2-(3-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate
PubChem CID124745295
Molecular FormulaC18H17Cl2NO4S
Molecular Weight414.31 g/mol
Exact Mass413.03
IUPAC Nameethyl (1R,2R,3R)-1-amino-2-(3-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(N)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C18H17Cl2NO4S/c1-2-25-17(22)18(21)15(11-4-3-5-13(20)10-11)16(18)26(23,24)14-8-6-12(19)7-9-14/h3-10,15-16H,2,21H2,1H3/t15-,16+,18-/m0/s1
InChIKeyFFXNCYLNVYVEDP-JZXOWHBKSA-N
XLogP3.19
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (1R,2R,3R)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carboxylate
CID 124745073
ethyl 1-amino-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate
CID 102569729
ethyl 2-(3-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 102570027
diethyl 2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate
CID 102570328
ethyl (1R,2S,3R)-1-amino-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124857715
2-(3-chlorophenyl)-3-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)cyclopropan-1-amine
CID 102570867
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate
CID 124747489
ethyl (1R,2R,3R)-1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 124746961
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 124746458
ethyl 1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 102569519
ethyl 1-amino-2-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate
CID 102569033
[1-(aminomethyl)-2-(3-chlorophenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanamine
CID 102570178

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3R)-1-amino-2-(3-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate?
The IUPAC name of ethyl (1R,2R,3R)-1-amino-2-(3-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate (CID 124745295) is ethyl (1R,2R,3R)-1-amino-2-(3-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3R)-1-amino-2-(3-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,3R)-1-amino-2-(3-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate is CCOC(=O)[C@@]1(N)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of ethyl (1R,2R,3R)-1-amino-2-(3-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate?
The InChIKey is FFXNCYLNVYVEDP-JZXOWHBKSA-N. The full InChI is InChI=1S/C18H17Cl2NO4S/c1-2-25-17(22)18(21)15(11-4-3-5-13(20)10-11)16(18)26(23,24)14-8-6-12(19)7-9-14/h3-10,15-16H,2,21H2,1H3/t15-,16+,18-/m0/s1.
What are the key properties of ethyl (1R,2R,3R)-1-amino-2-(3-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate?
ethyl (1R,2R,3R)-1-amino-2-(3-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate has a molecular weight of 414.31 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3R)-1-amino-2-(3-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate is sourced from PubChem (CID 124745295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).