3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline

C14H22N2O2S — CID 79889840

IUPAC3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline
SMILESCc1cc(N)c(C)c(S(=O)(=O)N2CC(C)C(C)C2)c1
InChIInChI=1S/C14H22N2O2S/c1-9-5-13(15)12(4)14(6-9)19(17,18)16-7-10(2)11(3)8-16/h5-6,10-11H,7-8,15H2,1-4H3
InChIKeyBOKWVXGHHRXONZ-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.16
Rot. Bonds2

About 3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline

3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline (PubChem CID 79889840) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline.

Molecular Properties

Compound Name3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline
PubChem CID79889840
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline
SMILESCc1cc(N)c(C)c(S(=O)(=O)N2CC(C)C(C)C2)c1
InChIInChI=1S/C14H22N2O2S/c1-9-5-13(15)12(4)14(6-9)19(17,18)16-7-10(2)11(3)8-16/h5-6,10-11H,7-8,15H2,1-4H3
InChIKeyBOKWVXGHHRXONZ-UHFFFAOYSA-N
XLogP2.16
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.16
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

3-(2,6-dimethylmorpholin-4-yl)sulfonyl-2,5-dimethylaniline
CID 79888974
3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline
CID 103530363
2,5-dimethyl-3-(2,3,5-trimethylpiperidin-1-yl)sulfonylaniline
CID 114591939
3-(4-ethoxypiperidin-1-yl)sulfonyl-2,5-dimethylaniline
CID 79885293
3-(3-ethylpiperidin-1-yl)sulfonyl-2,5-dimethylaniline
CID 79888899
3-(3-methoxypiperidin-1-yl)sulfonyl-2,5-dimethylaniline
CID 102955371
3-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-2,5-dimethylaniline
CID 79884603
4-(3-amino-2,5-dimethylphenyl)sulfonyl-1-methylpiperazin-2-one
CID 79889502
4-(3-amino-2,5-dimethylphenyl)sulfonyl-3-methylpiperazin-2-one
CID 79889413
1-(3-amino-5-chloro-2-methylphenyl)sulfonylazetidin-3-ol
CID 107212153
1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3,4-dimethylpyrrolidine
CID 79184083
3-amino-N-(1,3-dimethylpiperidin-4-yl)-2,5-dimethylbenzenesulfonamide
CID 114502923

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline?
The IUPAC name of 3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline (CID 79889840) is 3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline.
What is the SMILES notation for 3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline?
The canonical SMILES for 3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline is Cc1cc(N)c(C)c(S(=O)(=O)N2CC(C)C(C)C2)c1.
What is the InChIKey of 3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline?
The InChIKey is BOKWVXGHHRXONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-9-5-13(15)12(4)14(6-9)19(17,18)16-7-10(2)11(3)8-16/h5-6,10-11H,7-8,15H2,1-4H3.
What are the key properties of 3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline?
3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline has a molecular weight of 282.41 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline is sourced from PubChem (CID 79889840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).