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

C14H22N2O4S — CID 103530363

IUPAC3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline
SMILESCOC1CN(S(=O)(=O)c2cc(C)cc(N)c2C)CC1OC
InChIInChI=1S/C14H22N2O4S/c1-9-5-11(15)10(2)14(6-9)21(17,18)16-7-12(19-3)13(8-16)20-4/h5-6,12-13H,7-8,15H2,1-4H3
InChIKeyISUKVWXPRVCCCM-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.92
Rot. Bonds4

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

3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline (PubChem CID 103530363) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline.

Molecular Properties

Compound Name3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline
PubChem CID103530363
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline
SMILESCOC1CN(S(=O)(=O)c2cc(C)cc(N)c2C)CC1OC
InChIInChI=1S/C14H22N2O4S/c1-9-5-11(15)10(2)14(6-9)21(17,18)16-7-12(19-3)13(8-16)20-4/h5-6,12-13H,7-8,15H2,1-4H3
InChIKeyISUKVWXPRVCCCM-UHFFFAOYSA-N
XLogP0.92
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline
CID 79889840
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-2,5-dimethylaniline
CID 79888974
3-(3-methoxypiperidin-1-yl)sulfonyl-2,5-dimethylaniline
CID 102955371
3-(4-ethoxypiperidin-1-yl)sulfonyl-2,5-dimethylaniline
CID 79885293
4-(3-amino-2,5-dimethylphenyl)sulfonyl-1-methylpiperazin-2-one
CID 79889502
3-(3-ethyl-4-methylpiperazin-1-yl)sulfonyl-2,5-dimethylaniline
CID 79884603
3-(3-ethylpiperidin-1-yl)sulfonyl-2,5-dimethylaniline
CID 79888899
3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylaniline
CID 103530377
3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-4-fluoroaniline
CID 103530315
2,5-dimethyl-3-(2,3,5-trimethylpiperidin-1-yl)sulfonylaniline
CID 114591939
3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,6-difluoroaniline
CID 107343973
1-(3-amino-5-chloro-2-methylphenyl)sulfonylazetidin-3-ol
CID 107212153

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline?
The IUPAC name of 3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline (CID 103530363) is 3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline.
What is the SMILES notation for 3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline?
The canonical SMILES for 3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline is COC1CN(S(=O)(=O)c2cc(C)cc(N)c2C)CC1OC.
What is the InChIKey of 3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline?
The InChIKey is ISUKVWXPRVCCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-9-5-11(15)10(2)14(6-9)21(17,18)16-7-12(19-3)13(8-16)20-4/h5-6,12-13H,7-8,15H2,1-4H3.
What are the key properties of 3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline?
3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline has a molecular weight of 314.41 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline is sourced from PubChem (CID 103530363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).