ethyl (1R,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate

C19H20ClNO4S — CID 124747489

IUPACethyl (1R,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(CN)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C19H20ClNO4S/c1-2-25-18(22)19(12-21)16(13-6-4-3-5-7-13)17(19)26(23,24)15-10-8-14(20)9-11-15/h3-11,16-17H,2,12,21H2,1H3/t16-,17+,19+/m0/s1
InChIKeyRYHGUKGEQGOVDM-YQVWRLOYSA-N
MW393.89 g/mol
LogP2.79
Rot. Bonds6

About ethyl (1R,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate

ethyl (1R,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate (PubChem CID 124747489) has the molecular formula C19H20ClNO4S and a molecular weight of 393.89 g/mol. Its IUPAC name is ethyl (1R,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate
PubChem CID124747489
Molecular FormulaC19H20ClNO4S
Molecular Weight393.89 g/mol
Exact Mass393.08
IUPAC Nameethyl (1R,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(CN)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C19H20ClNO4S/c1-2-25-18(22)19(12-21)16(13-6-4-3-5-7-13)17(19)26(23,24)15-10-8-14(20)9-11-15/h3-11,16-17H,2,12,21H2,1H3/t16-,17+,19+/m0/s1
InChIKeyRYHGUKGEQGOVDM-YQVWRLOYSA-N
XLogP2.79
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(aminomethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate
CID 102569168
ethyl 1-(aminomethyl)-2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 102569343
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124746247
(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid
CID 124857867
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 124746458
ethyl (1R,2R,3R)-1-amino-2-(3-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate
CID 124745295
1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 102570988
ethyl 1-amino-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylate
CID 102569729
diethyl 2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate
CID 102570328
ethyl (1R,2R,3R)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carboxylate
CID 124745073
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-cyanocyclopropane-1-carboxylate
CID 124747878
(1R,2S,3R)-2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 124857910

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate?
The IUPAC name of ethyl (1R,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate (CID 124747489) is ethyl (1R,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate is CCOC(=O)[C@@]1(CN)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (1R,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate?
The InChIKey is RYHGUKGEQGOVDM-YQVWRLOYSA-N. The full InChI is InChI=1S/C19H20ClNO4S/c1-2-25-18(22)19(12-21)16(13-6-4-3-5-7-13)17(19)26(23,24)15-10-8-14(20)9-11-15/h3-11,16-17H,2,12,21H2,1H3/t16-,17+,19+/m0/s1.
What are the key properties of ethyl (1R,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate?
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate has a molecular weight of 393.89 g/mol, XLogP of 2.79, 6 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-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 124747489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).