2-amino-N-methyl-4-[methyl(oxan-4-ylmethyl)amino]benzenesulfonamide

C14H23N3O3S — CID 80640873

IUPAC2-amino-N-methyl-4-[methyl(oxan-4-ylmethyl)amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)CC2CCOCC2)cc1N
InChIInChI=1S/C14H23N3O3S/c1-16-21(18,19)14-4-3-12(9-13(14)15)17(2)10-11-5-7-20-8-6-11/h3-4,9,11,16H,5-8,10,15H2,1-2H3
InChIKeyUEAKDYJJKFXBEP-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.04
Rot. Bonds5

About 2-amino-N-methyl-4-[methyl(oxan-4-ylmethyl)amino]benzenesulfonamide

2-amino-N-methyl-4-[methyl(oxan-4-ylmethyl)amino]benzenesulfonamide (PubChem CID 80640873) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-amino-N-methyl-4-[methyl(oxan-4-ylmethyl)amino]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-methyl-4-[methyl(oxan-4-ylmethyl)amino]benzenesulfonamide
PubChem CID80640873
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name2-amino-N-methyl-4-[methyl(oxan-4-ylmethyl)amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)CC2CCOCC2)cc1N
InChIInChI=1S/C14H23N3O3S/c1-16-21(18,19)14-4-3-12(9-13(14)15)17(2)10-11-5-7-20-8-6-11/h3-4,9,11,16H,5-8,10,15H2,1-2H3
InChIKeyUEAKDYJJKFXBEP-UHFFFAOYSA-N
XLogP1.04
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.04
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(oxan-4-ylmethyl)amino]benzenesulfonamide?
The IUPAC name of 2-amino-N-methyl-4-[methyl(oxan-4-ylmethyl)amino]benzenesulfonamide (CID 80640873) is 2-amino-N-methyl-4-[methyl(oxan-4-ylmethyl)amino]benzenesulfonamide.
What is the SMILES notation for 2-amino-N-methyl-4-[methyl(oxan-4-ylmethyl)amino]benzenesulfonamide?
The canonical SMILES for 2-amino-N-methyl-4-[methyl(oxan-4-ylmethyl)amino]benzenesulfonamide is CNS(=O)(=O)c1ccc(N(C)CC2CCOCC2)cc1N.
What is the InChIKey of 2-amino-N-methyl-4-[methyl(oxan-4-ylmethyl)amino]benzenesulfonamide?
The InChIKey is UEAKDYJJKFXBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-16-21(18,19)14-4-3-12(9-13(14)15)17(2)10-11-5-7-20-8-6-11/h3-4,9,11,16H,5-8,10,15H2,1-2H3.
What are the key properties of 2-amino-N-methyl-4-[methyl(oxan-4-ylmethyl)amino]benzenesulfonamide?
2-amino-N-methyl-4-[methyl(oxan-4-ylmethyl)amino]benzenesulfonamide has a molecular weight of 313.42 g/mol, XLogP of 1.04, 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(oxan-4-ylmethyl)amino]benzenesulfonamide is sourced from PubChem (CID 80640873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).