5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methoxyaniline

C14H23N3O3S — CID 62886601

IUPAC5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methoxyaniline
SMILESCOc1ccc(S(=O)(=O)N2CCCC2CN(C)C)cc1N
InChIInChI=1S/C14H23N3O3S/c1-16(2)10-11-5-4-8-17(11)21(18,19)12-6-7-14(20-3)13(15)9-12/h6-7,9,11H,4-5,8,10,15H2,1-3H3
InChIKeyIKYNZZBFQYAOMJ-UHFFFAOYSA-N
MW313.42 g/mol
LogP0.99
Rot. Bonds5

About 5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methoxyaniline

5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methoxyaniline (PubChem CID 62886601) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methoxyaniline.

Molecular Properties

Compound Name5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methoxyaniline
PubChem CID62886601
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methoxyaniline
SMILESCOc1ccc(S(=O)(=O)N2CCCC2CN(C)C)cc1N
InChIInChI=1S/C14H23N3O3S/c1-16(2)10-11-5-4-8-17(11)21(18,19)12-6-7-14(20-3)13(15)9-12/h6-7,9,11H,4-5,8,10,15H2,1-3H3
InChIKeyIKYNZZBFQYAOMJ-UHFFFAOYSA-N
XLogP0.99
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 50.99
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

2-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylphenol
CID 62885207
5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoro-2-methylaniline
CID 116791826
3-chloro-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylaniline
CID 62886779
1-[1-(4-hydrazinylphenyl)sulfonylpyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 62887801
1-[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 103821543
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-5-methylaniline
CID 62885554
5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid
CID 107215310
4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylaniline
CID 62886965
5-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylaniline
CID 54883049
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methoxyaniline
CID 115558795
5-(4,4-dimethylpiperidin-1-yl)sulfonyl-2-methoxyaniline
CID 62937387
4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoroaniline
CID 62885550

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methoxyaniline?
The IUPAC name of 5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methoxyaniline (CID 62886601) is 5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methoxyaniline.
What is the SMILES notation for 5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methoxyaniline?
The canonical SMILES for 5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methoxyaniline is COc1ccc(S(=O)(=O)N2CCCC2CN(C)C)cc1N.
What is the InChIKey of 5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methoxyaniline?
The InChIKey is IKYNZZBFQYAOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-16(2)10-11-5-4-8-17(11)21(18,19)12-6-7-14(20-3)13(15)9-12/h6-7,9,11H,4-5,8,10,15H2,1-3H3.
What are the key properties of 5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methoxyaniline?
5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methoxyaniline has a molecular weight of 313.42 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methoxyaniline is sourced from PubChem (CID 62886601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).