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[2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropyl]methanamine

C20H25NO3S — CID 102570383

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropyl]methanamine
SMILESCCOCC1(CN)C(c2ccc(C)cc2)C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H25NO3S/c1-3-24-14-20(13-21)18(16-11-9-15(2)10-12-16)19(20)25(22,23)17-7-5-4-6-8-17/h4-12,18-19H,3,13-14,21H2,1-2H3
InChIKeySELHTAHRBBCFDM-UHFFFAOYSA-N
MW359.49 g/mol
LogP2.92
Rot. Bonds7

About [2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropyl]methanamine

[2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropyl]methanamine (PubChem CID 102570383) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is [2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropyl]methanamine.

Molecular Properties

Compound Name[2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropyl]methanamine
PubChem CID102570383
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name[2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropyl]methanamine
SMILESCCOCC1(CN)C(c2ccc(C)cc2)C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H25NO3S/c1-3-24-14-20(13-21)18(16-11-9-15(2)10-12-16)19(20)25(22,23)17-7-5-4-6-8-17/h4-12,18-19H,3,13-14,21H2,1-2H3
InChIKeySELHTAHRBBCFDM-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of [2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropyl]methanamine?
The IUPAC name of [2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropyl]methanamine (CID 102570383) is [2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropyl]methanamine.
What is the SMILES notation for [2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropyl]methanamine?
The canonical SMILES for [2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropyl]methanamine is CCOCC1(CN)C(c2ccc(C)cc2)C1S(=O)(=O)c1ccccc1.
What is the InChIKey of [2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropyl]methanamine?
The InChIKey is SELHTAHRBBCFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-3-24-14-20(13-21)18(16-11-9-15(2)10-12-16)19(20)25(22,23)17-7-5-4-6-8-17/h4-12,18-19H,3,13-14,21H2,1-2H3.
What are the key properties of [2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropyl]methanamine?
[2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropyl]methanamine 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 [2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-methylphenyl)cyclopropyl]methanamine is sourced from PubChem (CID 102570383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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