3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide

C13H21N3O4S2 — CID 119988615

IUPAC3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(S(=O)(=O)N2CCCC2CN)c1
InChIInChI=1S/C13H21N3O4S2/c1-15(2)21(17,18)12-6-3-7-13(9-12)22(19,20)16-8-4-5-11(16)10-14/h3,6-7,9,11H,4-5,8,10,14H2,1-2H3
InChIKeyFHEJNDCSSCOPST-UHFFFAOYSA-N
MW347.46 g/mol
LogP0.05
Rot. Bonds5

About 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide

3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide (PubChem CID 119988615) has the molecular formula C13H21N3O4S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide
PubChem CID119988615
Molecular FormulaC13H21N3O4S2
Molecular Weight347.46 g/mol
Exact Mass347.10
IUPAC Name3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(S(=O)(=O)N2CCCC2CN)c1
InChIInChI=1S/C13H21N3O4S2/c1-15(2)21(17,18)12-6-3-7-13(9-12)22(19,20)16-8-4-5-11(16)10-14/h3,6-7,9,11H,4-5,8,10,14H2,1-2H3
InChIKeyFHEJNDCSSCOPST-UHFFFAOYSA-N
XLogP0.05
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988815
[1-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 119988934
[(2S)-1-(3-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 97325791
[1-(3-methylsulfonylphenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969590
3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 113284408
[1-(3-bromophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988893
[1-(3-chloro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988761
[1-(3-bromo-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988723
[1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988752
5-[2-(aminomethyl)piperidin-1-yl]sulfonyl-N,N,2-trimethylaniline;hydrochloride
CID 119969443
[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 119988722
2-ethyl-1-(3-methylphenyl)sulfonylpyrrolidine
CID 110604689

Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide (CID 119988615) is 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(S(=O)(=O)N2CCCC2CN)c1.
What is the InChIKey of 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide?
The InChIKey is FHEJNDCSSCOPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S2/c1-15(2)21(17,18)12-6-3-7-13(9-12)22(19,20)16-8-4-5-11(16)10-14/h3,6-7,9,11H,4-5,8,10,14H2,1-2H3.
What are the key properties of 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide?
3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide has a molecular weight of 347.46 g/mol, XLogP of 0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 119988615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).