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

C13H22N4O2S — CID 79466433

IUPAC2-amino-4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide
SMILESCCN1CCC(CNc2ccc(S(N)(=O)=O)c(N)c2)C1
InChIInChI=1S/C13H22N4O2S/c1-2-17-6-5-10(9-17)8-16-11-3-4-13(12(14)7-11)20(15,18)19/h3-4,7,10,16H,2,5-6,8-9,14H2,1H3,(H2,15,18,19)
InChIKeyCYPJGHZQSVNFON-UHFFFAOYSA-N
MW298.41 g/mol
LogP0.67
Rot. Bonds5

About 2-amino-4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide

2-amino-4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide (PubChem CID 79466433) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-amino-4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide
PubChem CID79466433
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name2-amino-4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide
SMILESCCN1CCC(CNc2ccc(S(N)(=O)=O)c(N)c2)C1
InChIInChI=1S/C13H22N4O2S/c1-2-17-6-5-10(9-17)8-16-11-3-4-13(12(14)7-11)20(15,18)19/h3-4,7,10,16H,2,5-6,8-9,14H2,1H3,(H2,15,18,19)
InChIKeyCYPJGHZQSVNFON-UHFFFAOYSA-N
XLogP0.67
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzene-1,3-diamine
CID 62911118
4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide
CID 54927732
2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzoic acid
CID 60989732
2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzamide
CID 61306295
2-amino-4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 60856671
4-[(1-ethylpyrrolidin-3-yl)methylamino]-N-methylbenzenesulfonamide
CID 60856715
2-amino-4-(ethylamino)benzenesulfonamide
CID 79466329
5-[(1-ethylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500165
4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbenzonitrile
CID 81273896
2-bromo-1-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylbenzene-1,4-diamine
CID 114048177
2-amino-4-[(4-ethylcyclohexyl)amino]benzenesulfonamide
CID 79466437
4-(ethylamino)-N-[(1-ethylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 62146860

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide?
The IUPAC name of 2-amino-4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide (CID 79466433) is 2-amino-4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for 2-amino-4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide?
The canonical SMILES for 2-amino-4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide is CCN1CCC(CNc2ccc(S(N)(=O)=O)c(N)c2)C1.
What is the InChIKey of 2-amino-4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide?
The InChIKey is CYPJGHZQSVNFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-2-17-6-5-10(9-17)8-16-11-3-4-13(12(14)7-11)20(15,18)19/h3-4,7,10,16H,2,5-6,8-9,14H2,1H3,(H2,15,18,19).
What are the key properties of 2-amino-4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide?
2-amino-4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide has a molecular weight of 298.41 g/mol, XLogP of 0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 79466433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).