N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylsulfonylaniline

C14H22N2O2S — CID 60856551

IUPACN-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylsulfonylaniline
SMILESCCN1CCC(CNc2ccccc2S(C)(=O)=O)C1
InChIInChI=1S/C14H22N2O2S/c1-3-16-9-8-12(11-16)10-15-13-6-4-5-7-14(13)19(2,17)18/h4-7,12,15H,3,8-11H2,1-2H3
InChIKeyWXJGYFUYOJKDOE-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.84
Rot. Bonds5

About N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylsulfonylaniline

N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylsulfonylaniline (PubChem CID 60856551) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylsulfonylaniline
PubChem CID60856551
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC NameN-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylsulfonylaniline
SMILESCCN1CCC(CNc2ccccc2S(C)(=O)=O)C1
InChIInChI=1S/C14H22N2O2S/c1-3-16-9-8-12(11-16)10-15-13-6-4-5-7-14(13)19(2,17)18/h4-7,12,15H,3,8-11H2,1-2H3
InChIKeyWXJGYFUYOJKDOE-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline
CID 43724682
2-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)aniline
CID 80563795
4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide
CID 54927732
N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-2-nitroaniline
CID 80899247
N-[(1-ethylpyrrolidin-3-yl)methyl]-2-nitropyridin-3-amine
CID 113224848
4-[(1-ethylpyrrolidin-3-yl)methylamino]-N-methylbenzenesulfonamide
CID 60856715
2-(ethylamino)-N-[(1-ethylpyrrolidin-3-yl)methyl]benzamide
CID 62180742
(1aR,7bS)-5-[[2-[[(3S)-1-ethylpyrrolidin-3-yl]methylamino]phenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71470397
N-[(1-ethylpyrrolidin-3-yl)methyl]-2-iodo-4-nitroaniline
CID 66095324
N-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylsulfonylaniline
CID 71978131
2-[[(3R)-1-ethylpyrrolidin-3-yl]amino]benzenesulfonamide
CID 141356617
N-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline
CID 60911186

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylsulfonylaniline?
The IUPAC name of N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylsulfonylaniline (CID 60856551) is N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylsulfonylaniline.
What is the SMILES notation for N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylsulfonylaniline?
The canonical SMILES for N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylsulfonylaniline is CCN1CCC(CNc2ccccc2S(C)(=O)=O)C1.
What is the InChIKey of N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylsulfonylaniline?
The InChIKey is WXJGYFUYOJKDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-3-16-9-8-12(11-16)10-15-13-6-4-5-7-14(13)19(2,17)18/h4-7,12,15H,3,8-11H2,1-2H3.
What are the key properties of N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylsulfonylaniline?
N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylsulfonylaniline has a molecular weight of 282.41 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylsulfonylaniline is sourced from PubChem (CID 60856551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).