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

C14H24N4O2S — CID 80642598

IUPAC2-amino-N-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)CC2CCN(C)C2)cc1N
InChIInChI=1S/C14H24N4O2S/c1-16-21(19,20)14-5-4-12(8-13(14)15)18(3)10-11-6-7-17(2)9-11/h4-5,8,11,16H,6-7,9-10,15H2,1-3H3
InChIKeyRDOFXTGVLDEAGM-UHFFFAOYSA-N
MW312.44 g/mol
LogP0.56
Rot. Bonds5

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

2-amino-N-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzenesulfonamide (PubChem CID 80642598) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-amino-N-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzenesulfonamide
PubChem CID80642598
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name2-amino-N-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)CC2CCN(C)C2)cc1N
InChIInChI=1S/C14H24N4O2S/c1-16-21(19,20)14-5-4-12(8-13(14)15)18(3)10-11-6-7-17(2)9-11/h4-5,8,11,16H,6-7,9-10,15H2,1-3H3
InChIKeyRDOFXTGVLDEAGM-UHFFFAOYSA-N
XLogP0.56
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzenesulfonamide?
The IUPAC name of 2-amino-N-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzenesulfonamide (CID 80642598) is 2-amino-N-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzenesulfonamide.
What is the SMILES notation for 2-amino-N-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzenesulfonamide?
The canonical SMILES for 2-amino-N-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzenesulfonamide is CNS(=O)(=O)c1ccc(N(C)CC2CCN(C)C2)cc1N.
What is the InChIKey of 2-amino-N-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzenesulfonamide?
The InChIKey is RDOFXTGVLDEAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-16-21(19,20)14-5-4-12(8-13(14)15)18(3)10-11-6-7-17(2)9-11/h4-5,8,11,16H,6-7,9-10,15H2,1-3H3.
What are the key properties of 2-amino-N-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzenesulfonamide?
2-amino-N-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzenesulfonamide has a molecular weight of 312.44 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzenesulfonamide is sourced from PubChem (CID 80642598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).