3-amino-4-methoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide

C13H21N3O3S — CID 60857223

IUPAC3-amino-4-methoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2CCN(C)C2)cc1N
InChIInChI=1S/C13H21N3O3S/c1-16-6-5-10(9-16)8-15-20(17,18)11-3-4-13(19-2)12(14)7-11/h3-4,7,10,15H,5-6,8-9,14H2,1-2H3
InChIKeyBGDHPAYDDHZMNK-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.51
Rot. Bonds5

About 3-amino-4-methoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide

3-amino-4-methoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide (PubChem CID 60857223) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-amino-4-methoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-methoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
PubChem CID60857223
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name3-amino-4-methoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2CCN(C)C2)cc1N
InChIInChI=1S/C13H21N3O3S/c1-16-6-5-10(9-16)8-15-20(17,18)11-3-4-13(19-2)12(14)7-11/h3-4,7,10,15H,5-6,8-9,14H2,1-2H3
InChIKeyBGDHPAYDDHZMNK-UHFFFAOYSA-N
XLogP0.51
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.51
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
3,4-dimethoxy-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887427
3-amino-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 54927593
4-amino-N-(cyclopropylmethyl)-3-methoxybenzenesulfonamide
CID 81438601
4-hydroxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 60854923
2-amino-4,5-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 60856568
3-amino-4-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 28517555
N-(cycloheptylmethyl)-3,4-dimethoxybenzenesulfonamide
CID 3739924
[1-(3-amino-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 112623894
3-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887449
2-[4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]phenyl]ethanethioamide
CID 79185810
3-amino-4-methoxy-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 115597641

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-methoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide (CID 60857223) is 3-amino-4-methoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-methoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-methoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCC2CCN(C)C2)cc1N.
What is the InChIKey of 3-amino-4-methoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The InChIKey is BGDHPAYDDHZMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-16-6-5-10(9-16)8-15-20(17,18)11-3-4-13(19-2)12(14)7-11/h3-4,7,10,15H,5-6,8-9,14H2,1-2H3.
What are the key properties of 3-amino-4-methoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide?
3-amino-4-methoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide has a molecular weight of 299.40 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 60857223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).