ethyl 1-(aminomethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate

C20H23NO4S — CID 102569168

IUPACethyl 1-(aminomethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1(CN)C(c2ccccc2)C1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H23NO4S/c1-3-25-19(22)20(13-21)17(15-7-5-4-6-8-15)18(20)26(23,24)16-11-9-14(2)10-12-16/h4-12,17-18H,3,13,21H2,1-2H3
InChIKeyJVEFSRVRWZLJPV-UHFFFAOYSA-N
MW373.47 g/mol
LogP2.44
Rot. Bonds6

About ethyl 1-(aminomethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate

ethyl 1-(aminomethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate (PubChem CID 102569168) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is ethyl 1-(aminomethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(aminomethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate
PubChem CID102569168
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Nameethyl 1-(aminomethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1(CN)C(c2ccccc2)C1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H23NO4S/c1-3-25-19(22)20(13-21)17(15-7-5-4-6-8-15)18(20)26(23,24)16-11-9-14(2)10-12-16/h4-12,17-18H,3,13,21H2,1-2H3
InChIKeyJVEFSRVRWZLJPV-UHFFFAOYSA-N
XLogP2.44
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (1R,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate
CID 124747489
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,2S,3S)-1-(aminomethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 124747053
[1-(ethoxymethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropyl]methanamine
CID 102569176
ethyl (1R,2R,3R)-2-(benzenesulfonyl)-1-cyano-3-(4-methylphenyl)cyclopropane-1-carboxylate
CID 124745387
(1R,2R,3S)-2-(benzenesulfonyl)-1-(hydroxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124746733
ethyl (1R,2S,3R)-1-amino-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124857715
(1S,2R,3R)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124746714
1-amino-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylic acid
CID 102569182
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 124746458
[2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropyl]methanamine
CID 102570383

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(aminomethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-(aminomethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate (CID 102569168) is ethyl 1-(aminomethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-(aminomethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-(aminomethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate is CCOC(=O)C1(CN)C(c2ccccc2)C1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 1-(aminomethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate?
The InChIKey is JVEFSRVRWZLJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-3-25-19(22)20(13-21)17(15-7-5-4-6-8-15)18(20)26(23,24)16-11-9-14(2)10-12-16/h4-12,17-18H,3,13,21H2,1-2H3.
What are the key properties of ethyl 1-(aminomethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate?
ethyl 1-(aminomethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate has a molecular weight of 373.47 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(aminomethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 102569168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).