5-amino-3-[bis(2-methoxyethyl)amino]-2-methylbenzenesulfonamide

C13H23N3O4S — CID 79899801

IUPAC5-amino-3-[bis(2-methoxyethyl)amino]-2-methylbenzenesulfonamide
SMILESCOCCN(CCOC)c1cc(N)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C13H23N3O4S/c1-10-12(16(4-6-19-2)5-7-20-3)8-11(14)9-13(10)21(15,17)18/h8-9H,4-7,14H2,1-3H3,(H2,15,17,18)
InChIKeyOOUSMPPXTAELFJ-UHFFFAOYSA-N
MW317.41 g/mol
LogP0.32
Rot. Bonds8

About 5-amino-3-[bis(2-methoxyethyl)amino]-2-methylbenzenesulfonamide

5-amino-3-[bis(2-methoxyethyl)amino]-2-methylbenzenesulfonamide (PubChem CID 79899801) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is 5-amino-3-[bis(2-methoxyethyl)amino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-[bis(2-methoxyethyl)amino]-2-methylbenzenesulfonamide
PubChem CID79899801
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Name5-amino-3-[bis(2-methoxyethyl)amino]-2-methylbenzenesulfonamide
SMILESCOCCN(CCOC)c1cc(N)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C13H23N3O4S/c1-10-12(16(4-6-19-2)5-7-20-3)8-11(14)9-13(10)21(15,17)18/h8-9H,4-7,14H2,1-3H3,(H2,15,17,18)
InChIKeyOOUSMPPXTAELFJ-UHFFFAOYSA-N
XLogP0.32
TPSA107.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-amino-3-[bis(2-methoxyethyl)amino]-2-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[bis(2-methoxyethyl)amino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-3-[bis(2-methoxyethyl)amino]-2-methylbenzenesulfonamide (CID 79899801) is 5-amino-3-[bis(2-methoxyethyl)amino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-3-[bis(2-methoxyethyl)amino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-3-[bis(2-methoxyethyl)amino]-2-methylbenzenesulfonamide is COCCN(CCOC)c1cc(N)cc(S(N)(=O)=O)c1C.
What is the InChIKey of 5-amino-3-[bis(2-methoxyethyl)amino]-2-methylbenzenesulfonamide?
The InChIKey is OOUSMPPXTAELFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-10-12(16(4-6-19-2)5-7-20-3)8-11(14)9-13(10)21(15,17)18/h8-9H,4-7,14H2,1-3H3,(H2,15,17,18).
What are the key properties of 5-amino-3-[bis(2-methoxyethyl)amino]-2-methylbenzenesulfonamide?
5-amino-3-[bis(2-methoxyethyl)amino]-2-methylbenzenesulfonamide has a molecular weight of 317.41 g/mol, XLogP of 0.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[bis(2-methoxyethyl)amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 79899801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).