3-(1-aminoethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide

C13H21N3O2S — CID 61464998

IUPAC3-(1-aminoethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
SMILESCC(N)c1cccc(S(=O)(=O)NC2CCN(C)C2)c1
InChIInChI=1S/C13H21N3O2S/c1-10(14)11-4-3-5-13(8-11)19(17,18)15-12-6-7-16(2)9-12/h3-5,8,10,12,15H,6-7,9,14H2,1-2H3
InChIKeyOIDRVOGIBKFGCY-UHFFFAOYSA-N
MW283.40 g/mol
LogP0.69
Rot. Bonds4

About 3-(1-aminoethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide

3-(1-aminoethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide (PubChem CID 61464998) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 3-(1-aminoethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(1-aminoethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
PubChem CID61464998
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name3-(1-aminoethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
SMILESCC(N)c1cccc(S(=O)(=O)NC2CCN(C)C2)c1
InChIInChI=1S/C13H21N3O2S/c1-10(14)11-4-3-5-13(8-11)19(17,18)15-12-6-7-16(2)9-12/h3-5,8,10,12,15H,6-7,9,14H2,1-2H3
InChIKeyOIDRVOGIBKFGCY-UHFFFAOYSA-N
XLogP0.69
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 54949568
3-(1-aminoethyl)-N-cyclopentylbenzenesulfonamide
CID 43101815
3-[1-(methylamino)propyl]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 61465098
3-(chloromethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 114279731
3-(1-aminoethyl)-N-(oxan-3-yl)benzenesulfonamide
CID 55190032
4-[1-(methylamino)ethyl]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 61465032
4-(1-hydroxyethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 61465004
4-(aminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 54949736
3-(1-aminoethyl)-N-[(4-methylmorpholin-2-yl)methyl]benzenesulfonamide
CID 79083047
3-[1-[(1-methylpiperidin-4-yl)amino]ethyl]benzenesulfonamide
CID 43775785
N-[1-(1-hydroxyethyl)piperidin-3-yl]-3-propan-2-ylbenzenesulfonamide
CID 166824772
3-amino-N-(1-methylpyrrolidin-3-yl)-4-nitrobenzenesulfonamide
CID 82845629

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide?
The IUPAC name of 3-(1-aminoethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide (CID 61464998) is 3-(1-aminoethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-(1-aminoethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide?
The canonical SMILES for 3-(1-aminoethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide is CC(N)c1cccc(S(=O)(=O)NC2CCN(C)C2)c1.
What is the InChIKey of 3-(1-aminoethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide?
The InChIKey is OIDRVOGIBKFGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-10(14)11-4-3-5-13(8-11)19(17,18)15-12-6-7-16(2)9-12/h3-5,8,10,12,15H,6-7,9,14H2,1-2H3.
What are the key properties of 3-(1-aminoethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide?
3-(1-aminoethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide has a molecular weight of 283.40 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide is sourced from PubChem (CID 61464998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).