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

C14H20N4O2S — CID 64899797

IUPAC2-amino-4-cyano-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
SMILESCN1CCC(CN(C)S(=O)(=O)c2ccc(C#N)cc2N)C1
InChIInChI=1S/C14H20N4O2S/c1-17-6-5-12(9-17)10-18(2)21(19,20)14-4-3-11(8-15)7-13(14)16/h3-4,7,12H,5-6,9-10,16H2,1-2H3
InChIKeyXEIQJBYRXQFXJJ-UHFFFAOYSA-N
MW308.41 g/mol
LogP0.71
Rot. Bonds4

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

2-amino-4-cyano-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide (PubChem CID 64899797) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 2-amino-4-cyano-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-cyano-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
PubChem CID64899797
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name2-amino-4-cyano-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
SMILESCN1CCC(CN(C)S(=O)(=O)c2ccc(C#N)cc2N)C1
InChIInChI=1S/C14H20N4O2S/c1-17-6-5-12(9-17)10-18(2)21(19,20)14-4-3-11(8-15)7-13(14)16/h3-4,7,12H,5-6,9-10,16H2,1-2H3
InChIKeyXEIQJBYRXQFXJJ-UHFFFAOYSA-N
XLogP0.71
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 50.71
H-Bond Donors ≤ 51
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-4-cyano-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-amino-4-cyano-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide (CID 64899797) is 2-amino-4-cyano-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-4-cyano-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-amino-4-cyano-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide is CN1CCC(CN(C)S(=O)(=O)c2ccc(C#N)cc2N)C1.
What is the InChIKey of 2-amino-4-cyano-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The InChIKey is XEIQJBYRXQFXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-17-6-5-12(9-17)10-18(2)21(19,20)14-4-3-11(8-15)7-13(14)16/h3-4,7,12H,5-6,9-10,16H2,1-2H3.
What are the key properties of 2-amino-4-cyano-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide?
2-amino-4-cyano-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide has a molecular weight of 308.41 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-cyano-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 64899797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).