(1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-phenylcyclopropan-1-amine

C18H21NO3S — CID 124747028

IUPAC(1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-phenylcyclopropan-1-amine
SMILESCCOC[C@]1(N)[C@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H21NO3S/c1-2-22-13-18(19)16(14-9-5-3-6-10-14)17(18)23(20,21)15-11-7-4-8-12-15/h3-12,16-17H,2,13,19H2,1H3/t16-,17-,18+/m1/s1
InChIKeyPIWJASYTVXHSOK-KURKYZTESA-N
MW331.44 g/mol
LogP2.36
Rot. Bonds6

About (1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-phenylcyclopropan-1-amine

(1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-phenylcyclopropan-1-amine (PubChem CID 124747028) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is (1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-phenylcyclopropan-1-amine.

Molecular Properties

Compound Name(1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-phenylcyclopropan-1-amine
PubChem CID124747028
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name(1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-phenylcyclopropan-1-amine
SMILESCCOC[C@]1(N)[C@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H21NO3S/c1-2-22-13-18(19)16(14-9-5-3-6-10-14)17(18)23(20,21)15-11-7-4-8-12-15/h3-12,16-17H,2,13,19H2,1H3/t16-,17-,18+/m1/s1
InChIKeyPIWJASYTVXHSOK-KURKYZTESA-N
XLogP2.36
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
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)cyclopropan-1-amine
CID 124857341
2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(3-fluorophenyl)cyclopropan-1-amine
CID 102568833
[1-(ethoxymethyl)-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropyl]methanamine
CID 102569176
[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
[(1R,2R,3S)-1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol
CID 124857146
[1-amino-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropyl]methanol
CID 102569320
(1R,2R,3S)-1-(aminomethyl)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)cyclopropan-1-amine
CID 124748793
2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropan-1-amine
CID 102569606

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-phenylcyclopropan-1-amine?
The IUPAC name of (1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-phenylcyclopropan-1-amine (CID 124747028) is (1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-phenylcyclopropan-1-amine.
What is the SMILES notation for (1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-phenylcyclopropan-1-amine?
The canonical SMILES for (1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-phenylcyclopropan-1-amine is CCOC[C@]1(N)[C@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-phenylcyclopropan-1-amine?
The InChIKey is PIWJASYTVXHSOK-KURKYZTESA-N. The full InChI is InChI=1S/C18H21NO3S/c1-2-22-13-18(19)16(14-9-5-3-6-10-14)17(18)23(20,21)15-11-7-4-8-12-15/h3-12,16-17H,2,13,19H2,1H3/t16-,17-,18+/m1/s1.
What are the key properties of (1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-phenylcyclopropan-1-amine?
(1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-phenylcyclopropan-1-amine has a molecular weight of 331.44 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-phenylcyclopropan-1-amine is sourced from PubChem (CID 124747028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).