2-amino-4,5-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide

C14H23N3O2S — CID 60856568

IUPAC2-amino-4,5-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
SMILESCc1cc(N)c(S(=O)(=O)NCC2CCN(C)C2)cc1C
InChIInChI=1S/C14H23N3O2S/c1-10-6-13(15)14(7-11(10)2)20(18,19)16-8-12-4-5-17(3)9-12/h6-7,12,16H,4-5,8-9,15H2,1-3H3
InChIKeyQXSDAIPXGYKGLB-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.12
Rot. Bonds4

About 2-amino-4,5-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide

2-amino-4,5-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide (PubChem CID 60856568) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-amino-4,5-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4,5-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
PubChem CID60856568
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name2-amino-4,5-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
SMILESCc1cc(N)c(S(=O)(=O)NCC2CCN(C)C2)cc1C
InChIInChI=1S/C14H23N3O2S/c1-10-6-13(15)14(7-11(10)2)20(18,19)16-8-12-4-5-17(3)9-12/h6-7,12,16H,4-5,8-9,15H2,1-3H3
InChIKeyQXSDAIPXGYKGLB-UHFFFAOYSA-N
XLogP1.12
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4,5-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887463
5-amino-2-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 60855213
5-amino-2,3-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 65020700
3-amino-4-methoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 60857223
3-amino-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 54927593
5-(aminomethyl)-2-methyl-N-[(1-methylpiperidin-4-yl)methyl]furan-3-sulfonamide
CID 106052876
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4,5-dimethylbenzenesulfonamide
CID 81041483
2-amino-4-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazole-5-sulfonamide
CID 63946600
5-methoxy-2,4-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]benzenesulfonamide
CID 56756292
2-bromo-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 54927018
2-(ethylamino)-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 62145800
3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]benzoic acid
CID 79177473

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-amino-4,5-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide (CID 60856568) is 2-amino-4,5-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-4,5-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-amino-4,5-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide is Cc1cc(N)c(S(=O)(=O)NCC2CCN(C)C2)cc1C.
What is the InChIKey of 2-amino-4,5-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The InChIKey is QXSDAIPXGYKGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-10-6-13(15)14(7-11(10)2)20(18,19)16-8-12-4-5-17(3)9-12/h6-7,12,16H,4-5,8-9,15H2,1-3H3.
What are the key properties of 2-amino-4,5-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide?
2-amino-4,5-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide has a molecular weight of 297.42 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 60856568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).