2-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-3-methylaniline

C13H20N2O2S — CID 63216408

IUPAC2-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-3-methylaniline
SMILESCc1cccc(N)c1S(=O)(=O)N1CCCC1(C)C
InChIInChI=1S/C13H20N2O2S/c1-10-6-4-7-11(14)12(10)18(16,17)15-9-5-8-13(15,2)3/h4,6-7H,5,8-9,14H2,1-3H3
InChIKeyGQLKVJMEMKLGMZ-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.14
Rot. Bonds2

About 2-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-3-methylaniline

2-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-3-methylaniline (PubChem CID 63216408) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-3-methylaniline.

Molecular Properties

Compound Name2-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-3-methylaniline
PubChem CID63216408
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-3-methylaniline
SMILESCc1cccc(N)c1S(=O)(=O)N1CCCC1(C)C
InChIInChI=1S/C13H20N2O2S/c1-10-6-4-7-11(14)12(10)18(16,17)15-9-5-8-13(15,2)3/h4,6-7H,5,8-9,14H2,1-3H3
InChIKeyGQLKVJMEMKLGMZ-UHFFFAOYSA-N
XLogP2.14
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(2,2-dimethylpyrrolidin-1-yl)sulfonylaniline
CID 63215909
4-chloro-2-(2,2-dimethylpyrrolidin-1-yl)sulfonylaniline
CID 55162313
2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylaniline
CID 115330070
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3-methylaniline
CID 115558739
1-[4-(2-amino-6-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 43452392
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3-methylaniline
CID 82746459
1-(4-bromophenyl)sulfonyl-2,2-dimethylpyrrolidine
CID 63219211
3-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 114407696
[2-(2,2-dimethylpyrrolidin-1-yl)sulfonylphenyl]methanamine
CID 63220011
(3R)-1-(2-amino-6-methylphenyl)sulfonylpyrrolidin-3-ol
CID 107212018
2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-methylaniline
CID 43452422
2-(2-ethylazepan-1-yl)sulfonyl-3-methylaniline
CID 104688760

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-3-methylaniline?
The IUPAC name of 2-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-3-methylaniline (CID 63216408) is 2-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-3-methylaniline.
What is the SMILES notation for 2-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-3-methylaniline?
The canonical SMILES for 2-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-3-methylaniline is Cc1cccc(N)c1S(=O)(=O)N1CCCC1(C)C.
What is the InChIKey of 2-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-3-methylaniline?
The InChIKey is GQLKVJMEMKLGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-10-6-4-7-11(14)12(10)18(16,17)15-9-5-8-13(15,2)3/h4,6-7H,5,8-9,14H2,1-3H3.
What are the key properties of 2-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-3-methylaniline?
2-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-3-methylaniline has a molecular weight of 268.38 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpyrrolidin-1-yl)sulfonyl-3-methylaniline is sourced from PubChem (CID 63216408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).