4-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline

C14H22N2O2S — CID 106027245

IUPAC4-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
SMILESCCS(=O)(=O)c1ccc(NCC2CCCN2C)cc1
InChIInChI=1S/C14H22N2O2S/c1-3-19(17,18)14-8-6-12(7-9-14)15-11-13-5-4-10-16(13)2/h6-9,13,15H,3-5,10-11H2,1-2H3
InChIKeyDZXFWZCZJJEUMC-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.99
Rot. Bonds5

About 4-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline

4-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline (PubChem CID 106027245) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 4-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
PubChem CID106027245
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name4-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
SMILESCCS(=O)(=O)c1ccc(NCC2CCCN2C)cc1
InChIInChI=1S/C14H22N2O2S/c1-3-19(17,18)14-8-6-12(7-9-14)15-11-13-5-4-10-16(13)2/h6-9,13,15H,3-5,10-11H2,1-2H3
InChIKeyDZXFWZCZJJEUMC-UHFFFAOYSA-N
XLogP1.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-ethylsulfonylaniline
CID 63899170
3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83962864
4-[(4-methylpiperazin-1-yl)methyl]-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 112721063
N-[(1-methylpiperidin-2-yl)methyl]-3-methylsulfonylaniline
CID 62658865
N-[(1-methylpiperidin-2-yl)methyl]-4-pentylaniline
CID 63421140
4-(difluoromethylsulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]aniline
CID 43455316
N-[(3-aminocyclohexyl)methyl]-4-ethylsulfonylaniline
CID 106128111
4-cyclopentyloxy-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 62656703
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-methylsulfonylaniline
CID 63897640
4-cyclopentylsulfanyl-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 63445652
1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-sulfamoylphenyl)urea
CID 95141083
N,N-dimethyl-4-[(1-methylpiperidin-2-yl)methylamino]benzamide
CID 62655654

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline?
The IUPAC name of 4-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline (CID 106027245) is 4-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline.
What is the SMILES notation for 4-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline?
The canonical SMILES for 4-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline is CCS(=O)(=O)c1ccc(NCC2CCCN2C)cc1.
What is the InChIKey of 4-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline?
The InChIKey is DZXFWZCZJJEUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-3-19(17,18)14-8-6-12(7-9-14)15-11-13-5-4-10-16(13)2/h6-9,13,15H,3-5,10-11H2,1-2H3.
What are the key properties of 4-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline?
4-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline has a molecular weight of 282.41 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline is sourced from PubChem (CID 106027245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).