(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropan-1-amine

C19H22ClNO3S — CID 124857341

IUPAC(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropan-1-amine
SMILESCCOC[C@@]1(N)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C19H22ClNO3S/c1-3-24-12-19(21)17(14-6-4-13(2)5-7-14)18(19)25(22,23)16-10-8-15(20)9-11-16/h4-11,17-18H,3,12,21H2,1-2H3/t17-,18+,19-/m0/s1
InChIKeyBSTHMDPOSYEXJF-OTWHNJEPSA-N
MW379.91 g/mol
LogP3.32
Rot. Bonds6

About (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropan-1-amine

(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropan-1-amine (PubChem CID 124857341) has the molecular formula C19H22ClNO3S and a molecular weight of 379.91 g/mol. Its IUPAC name is (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropan-1-amine.

Molecular Properties

Compound Name(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropan-1-amine
PubChem CID124857341
Molecular FormulaC19H22ClNO3S
Molecular Weight379.91 g/mol
Exact Mass379.10
IUPAC Name(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropan-1-amine
SMILESCCOC[C@@]1(N)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C19H22ClNO3S/c1-3-24-12-19(21)17(14-6-4-13(2)5-7-14)18(19)25(22,23)16-10-8-15(20)9-11-16/h4-11,17-18H,3,12,21H2,1-2H3/t17-,18+,19-/m0/s1
InChIKeyBSTHMDPOSYEXJF-OTWHNJEPSA-N
XLogP3.32
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropan-1-amine
CID 102570831
[(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropyl]methanamine
CID 124748327
[(1R,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropyl]methanol
CID 124859398
2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(3-fluorophenyl)cyclopropan-1-amine
CID 102568833
(1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-phenylcyclopropan-1-amine
CID 124747028
2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carbonitrile
CID 102570369
(1R,2R,3R)-2-(4-chlorophenyl)-1-(ethoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124748506
(1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropan-1-amine
CID 124857484
(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-ethylphenyl)cyclopropan-1-amine
CID 124857817
(1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine
CID 124857309
2-(4-bromophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine
CID 102569710
(1R,2S,3S)-1-(aminomethyl)-2-(4-ethylphenyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine
CID 124858485

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropan-1-amine?
The IUPAC name of (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropan-1-amine (CID 124857341) is (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropan-1-amine.
What is the SMILES notation for (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropan-1-amine?
The canonical SMILES for (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropan-1-amine is CCOC[C@@]1(N)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C)cc1.
What is the InChIKey of (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropan-1-amine?
The InChIKey is BSTHMDPOSYEXJF-OTWHNJEPSA-N. The full InChI is InChI=1S/C19H22ClNO3S/c1-3-24-12-19(21)17(14-6-4-13(2)5-7-14)18(19)25(22,23)16-10-8-15(20)9-11-16/h4-11,17-18H,3,12,21H2,1-2H3/t17-,18+,19-/m0/s1.
What are the key properties of (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropan-1-amine?
(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropan-1-amine has a molecular weight of 379.91 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropan-1-amine is sourced from PubChem (CID 124857341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).