2-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)aniline

C12H18N2O2S — CID 80563795

IUPAC2-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)aniline
SMILESCS(=O)(=O)c1ccccc1NCC1CCNC1
InChIInChI=1S/C12H18N2O2S/c1-17(15,16)12-5-3-2-4-11(12)14-9-10-6-7-13-8-10/h2-5,10,13-14H,6-9H2,1H3
InChIKeyLTWWYRTWSKYFDZ-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.11
Rot. Bonds4

About 2-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)aniline

2-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)aniline (PubChem CID 80563795) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)aniline
PubChem CID80563795
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)aniline
SMILESCS(=O)(=O)c1ccccc1NCC1CCNC1
InChIInChI=1S/C12H18N2O2S/c1-17(15,16)12-5-3-2-4-11(12)14-9-10-6-7-13-8-10/h2-5,10,13-14H,6-9H2,1H3
InChIKeyLTWWYRTWSKYFDZ-UHFFFAOYSA-N
XLogP1.11
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylsulfonyl-N-(2-piperidin-3-ylethyl)aniline
CID 55247260
2-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline
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3-methylsulfonyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 82000102
2-(pyrrolidin-3-ylmethylamino)benzonitrile
CID 80563808
N-(pyrrolidin-3-ylmethyl)aniline
CID 12889914
N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylsulfonylaniline
CID 60856551
2-methoxy-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120720923
N-[[(3S)-pyrrolidin-3-yl]methyl]methanesulfonamide
CID 66653276
N-[[(3R)-pyrrolidin-3-yl]methyl]methanesulfonamide
CID 55296076
2-methylsulfanyl-N-(piperidin-3-ylmethyl)aniline
CID 80553558
2-tert-butyl-N-(piperidin-3-ylmethyl)aniline
CID 79018960
N-(2-methylsulfonylphenyl)piperidine-3-carboxamide
CID 43709740

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)aniline?
The IUPAC name of 2-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)aniline (CID 80563795) is 2-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)aniline.
What is the SMILES notation for 2-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)aniline?
The canonical SMILES for 2-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)aniline is CS(=O)(=O)c1ccccc1NCC1CCNC1.
What is the InChIKey of 2-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)aniline?
The InChIKey is LTWWYRTWSKYFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-17(15,16)12-5-3-2-4-11(12)14-9-10-6-7-13-8-10/h2-5,10,13-14H,6-9H2,1H3.
What are the key properties of 2-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)aniline?
2-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)aniline has a molecular weight of 254.35 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)aniline is sourced from PubChem (CID 80563795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).