4-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methoxybenzenesulfonamide

C14H23N3O3S — CID 60854977

IUPAC4-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methoxybenzenesulfonamide
SMILESCCN1CCC(CNS(=O)(=O)c2ccc(N)cc2OC)C1
InChIInChI=1S/C14H23N3O3S/c1-3-17-7-6-11(10-17)9-16-21(18,19)14-5-4-12(15)8-13(14)20-2/h4-5,8,11,16H,3,6-7,9-10,15H2,1-2H3
InChIKeyVTYKWUOEPHSIAF-UHFFFAOYSA-N
MW313.42 g/mol
LogP0.90
Rot. Bonds6

About 4-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methoxybenzenesulfonamide

4-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methoxybenzenesulfonamide (PubChem CID 60854977) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 4-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methoxybenzenesulfonamide
PubChem CID60854977
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name4-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methoxybenzenesulfonamide
SMILESCCN1CCC(CNS(=O)(=O)c2ccc(N)cc2OC)C1
InChIInChI=1S/C14H23N3O3S/c1-3-17-7-6-11(10-17)9-16-21(18,19)14-5-4-12(15)8-13(14)20-2/h4-5,8,11,16H,3,6-7,9-10,15H2,1-2H3
InChIKeyVTYKWUOEPHSIAF-UHFFFAOYSA-N
XLogP0.90
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methoxybenzenesulfonamide
CID 60857328
2-amino-4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 60856671
5-amino-2-bromo-N-[(1-ethylpiperidin-4-yl)methyl]benzenesulfonamide
CID 65206688
3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzenesulfonamide
CID 114379022
1-(3-aminophenyl)-N-[(1-ethylpyrrolidin-3-yl)methyl]methanesulfonamide
CID 60855317
2-amino-5-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]pyridine-3-sulfonamide
CID 62147918
4-amino-N-(dicyclopropylmethyl)-2-methoxybenzenesulfonamide
CID 61479238
4-amino-2-methoxy-N-(3-methylbutyl)benzenesulfonamide
CID 43258356
4-(ethylamino)-N-[(1-ethylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 62146860
4-amino-N-(2-cyclopropyl-2-hydroxyethyl)-2-methoxybenzenesulfonamide
CID 63294130
5-amino-2-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 60855213
4-amino-2-methoxy-N-pentan-3-ylbenzenesulfonamide
CID 43257004

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methoxybenzenesulfonamide?
The IUPAC name of 4-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methoxybenzenesulfonamide (CID 60854977) is 4-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 4-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for 4-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methoxybenzenesulfonamide is CCN1CCC(CNS(=O)(=O)c2ccc(N)cc2OC)C1.
What is the InChIKey of 4-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methoxybenzenesulfonamide?
The InChIKey is VTYKWUOEPHSIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-3-17-7-6-11(10-17)9-16-21(18,19)14-5-4-12(15)8-13(14)20-2/h4-5,8,11,16H,3,6-7,9-10,15H2,1-2H3.
What are the key properties of 4-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methoxybenzenesulfonamide?
4-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methoxybenzenesulfonamide has a molecular weight of 313.42 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 60854977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).