(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-ethylphenyl)cyclopropan-1-amine

C20H25NO3S — CID 124857817

IUPAC(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-ethylphenyl)cyclopropan-1-amine
SMILESCCOC[C@@]1(N)[C@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(CC)cc1
InChIInChI=1S/C20H25NO3S/c1-3-15-10-12-16(13-11-15)18-19(20(18,21)14-24-4-2)25(22,23)17-8-6-5-7-9-17/h5-13,18-19H,3-4,14,21H2,1-2H3/t18-,19+,20-/m0/s1
InChIKeyHVPFCJCACVYSOI-ZCNNSNEGSA-N
MW359.49 g/mol
LogP2.92
Rot. Bonds7

About (1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-ethylphenyl)cyclopropan-1-amine

(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-ethylphenyl)cyclopropan-1-amine (PubChem CID 124857817) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is (1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-ethylphenyl)cyclopropan-1-amine.

Molecular Properties

Compound Name(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-ethylphenyl)cyclopropan-1-amine
PubChem CID124857817
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-ethylphenyl)cyclopropan-1-amine
SMILESCCOC[C@@]1(N)[C@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(CC)cc1
InChIInChI=1S/C20H25NO3S/c1-3-15-10-12-16(13-11-15)18-19(20(18,21)14-24-4-2)25(22,23)17-8-6-5-7-9-17/h5-13,18-19H,3-4,14,21H2,1-2H3/t18-,19+,20-/m0/s1
InChIKeyHVPFCJCACVYSOI-ZCNNSNEGSA-N
XLogP2.92
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-ethylphenyl)cyclopropan-1-amine with MolForge

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Related Compounds

(1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-phenylcyclopropan-1-amine
CID 124747028
(1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropan-1-amine
CID 124857484
(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropan-1-amine
CID 124857341
2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropan-1-amine
CID 102570831
2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(3-fluorophenyl)cyclopropan-1-amine
CID 102568833
[(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-ethylphenyl)-1-(methoxymethyl)cyclopropyl]methanamine
CID 124746001
(1R,2S,3S)-1-(aminomethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine
CID 124858485
[2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropyl]methanamine
CID 102570383
[(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropyl]methanamine
CID 124858481
[1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol
CID 102569320
[(1R,2R,3S)-1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol
CID 124857146
(1R,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropan-1-amine
CID 124748793

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-ethylphenyl)cyclopropan-1-amine?
The IUPAC name of (1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-ethylphenyl)cyclopropan-1-amine (CID 124857817) is (1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-ethylphenyl)cyclopropan-1-amine.
What is the SMILES notation for (1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-ethylphenyl)cyclopropan-1-amine?
The canonical SMILES for (1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-ethylphenyl)cyclopropan-1-amine is CCOC[C@@]1(N)[C@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(CC)cc1.
What is the InChIKey of (1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-ethylphenyl)cyclopropan-1-amine?
The InChIKey is HVPFCJCACVYSOI-ZCNNSNEGSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-3-15-10-12-16(13-11-15)18-19(20(18,21)14-24-4-2)25(22,23)17-8-6-5-7-9-17/h5-13,18-19H,3-4,14,21H2,1-2H3/t18-,19+,20-/m0/s1.
What are the key properties of (1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-ethylphenyl)cyclopropan-1-amine?
(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-ethylphenyl)cyclopropan-1-amine has a molecular weight of 359.49 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-ethylphenyl)cyclopropan-1-amine is sourced from PubChem (CID 124857817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).