4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide

C13H21N3O2S — CID 54927732

IUPAC4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide
SMILESCCN1CCC(CNc2ccc(S(N)(=O)=O)cc2)C1
InChIInChI=1S/C13H21N3O2S/c1-2-16-8-7-11(10-16)9-15-12-3-5-13(6-4-12)19(14,17)18/h3-6,11,15H,2,7-10H2,1H3,(H2,14,17,18)
InChIKeyDKEOKKNYJLDDKY-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.09
Rot. Bonds5

About 4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide

4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide (PubChem CID 54927732) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide
PubChem CID54927732
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide
SMILESCCN1CCC(CNc2ccc(S(N)(=O)=O)cc2)C1
InChIInChI=1S/C13H21N3O2S/c1-2-16-8-7-11(10-16)9-15-12-3-5-13(6-4-12)19(14,17)18/h3-6,11,15H,2,7-10H2,1H3,(H2,14,17,18)
InChIKeyDKEOKKNYJLDDKY-UHFFFAOYSA-N
XLogP1.09
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1-ethylpyrrolidin-3-yl)methylamino]-N-methylbenzenesulfonamide
CID 60856715
2-amino-4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide
CID 79466433
4-(ethylamino)-N-[(1-ethylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 62146860
1-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzene-1,3-diamine
CID 62911118
2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzoic acid
CID 60989732
4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]benzenesulfonamide
CID 61012057
2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzamide
CID 61306295
N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylsulfonylaniline
CID 60856551
N-methyl-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenesulfonamide
CID 60857439
5-[(1-ethylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500165
4-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]ethoxy]benzenesulfonamide
CID 63264028
N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-5-nitroaniline
CID 80898853

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide?
The IUPAC name of 4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide (CID 54927732) is 4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for 4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide?
The canonical SMILES for 4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide is CCN1CCC(CNc2ccc(S(N)(=O)=O)cc2)C1.
What is the InChIKey of 4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide?
The InChIKey is DKEOKKNYJLDDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-2-16-8-7-11(10-16)9-15-12-3-5-13(6-4-12)19(14,17)18/h3-6,11,15H,2,7-10H2,1H3,(H2,14,17,18).
What are the key properties of 4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide?
4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide has a molecular weight of 283.40 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 54927732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).