(1R,2S,3S)-1-(aminomethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid

C20H23NO4S — CID 124747053

IUPAC(1R,2S,3S)-1-(aminomethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
SMILESCCc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@]2(CN)C(=O)O)cc1
InChIInChI=1S/C20H23NO4S/c1-3-14-6-8-15(9-7-14)17-18(20(17,12-21)19(22)23)26(24,25)16-10-4-13(2)5-11-16/h4-11,17-18H,3,12,21H2,1-2H3,(H,22,23)/t17-,18+,20-/m1/s1
InChIKeyPKWWIQRXTFVPSW-WSTZPKSXSA-N
MW373.47 g/mol
LogP2.53
Rot. Bonds6

About (1R,2S,3S)-1-(aminomethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid

(1R,2S,3S)-1-(aminomethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid (PubChem CID 124747053) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is (1R,2S,3S)-1-(aminomethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S)-1-(aminomethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
PubChem CID124747053
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name(1R,2S,3S)-1-(aminomethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
SMILESCCc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@]2(CN)C(=O)O)cc1
InChIInChI=1S/C20H23NO4S/c1-3-14-6-8-15(9-7-14)17-18(20(17,12-21)19(22)23)26(24,25)16-10-4-13(2)5-11-16/h4-11,17-18H,3,12,21H2,1-2H3,(H,22,23)/t17-,18+,20-/m1/s1
InChIKeyPKWWIQRXTFVPSW-WSTZPKSXSA-N
XLogP2.53
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,3S)-1-(aminomethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine
CID 124858485
[2-(4-ethylphenyl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol
CID 102570239
ethyl 1-(aminomethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate
CID 102569168
(1R,2R,3S)-2-(benzenesulfonyl)-1-(hydroxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124746733
ethyl 1-(aminomethyl)-2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 102569343
1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 102570988
(1R,2S,3S)-1-amino-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124748209
(1S,2R,3R)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124746714
1-(methoxymethyl)-2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 102569358
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124746247
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(4-chlorophenyl)sulfonyl-3-phenylcyclopropane-1-carboxylate
CID 124747489
(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 (1R,2S,3S)-1-(aminomethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid?
The IUPAC name of (1R,2S,3S)-1-(aminomethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid (CID 124747053) is (1R,2S,3S)-1-(aminomethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,3S)-1-(aminomethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1R,2S,3S)-1-(aminomethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid is CCc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@]2(CN)C(=O)O)cc1.
What is the InChIKey of (1R,2S,3S)-1-(aminomethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid?
The InChIKey is PKWWIQRXTFVPSW-WSTZPKSXSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-3-14-6-8-15(9-7-14)17-18(20(17,12-21)19(22)23)26(24,25)16-10-4-13(2)5-11-16/h4-11,17-18H,3,12,21H2,1-2H3,(H,22,23)/t17-,18+,20-/m1/s1.
What are the key properties of (1R,2S,3S)-1-(aminomethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid?
(1R,2S,3S)-1-(aminomethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid has a molecular weight of 373.47 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-1-(aminomethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 124747053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).