4-[(2-aminophenyl)methylsulfonyl]-N-methylmorpholine-3-carboxamide

C13H19N3O4S — CID 83096817

IUPAC4-[(2-aminophenyl)methylsulfonyl]-N-methylmorpholine-3-carboxamide
SMILESCNC(=O)C1COCCN1S(=O)(=O)Cc1ccccc1N
InChIInChI=1S/C13H19N3O4S/c1-15-13(17)12-8-20-7-6-16(12)21(18,19)9-10-4-2-3-5-11(10)14/h2-5,12H,6-9,14H2,1H3,(H,15,17)
InChIKeyDULGVBMFYHPBRQ-UHFFFAOYSA-N
MW313.38 g/mol
LogP-0.45
Rot. Bonds4

About 4-[(2-aminophenyl)methylsulfonyl]-N-methylmorpholine-3-carboxamide

4-[(2-aminophenyl)methylsulfonyl]-N-methylmorpholine-3-carboxamide (PubChem CID 83096817) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-[(2-aminophenyl)methylsulfonyl]-N-methylmorpholine-3-carboxamide.

Molecular Properties

Compound Name4-[(2-aminophenyl)methylsulfonyl]-N-methylmorpholine-3-carboxamide
PubChem CID83096817
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name4-[(2-aminophenyl)methylsulfonyl]-N-methylmorpholine-3-carboxamide
SMILESCNC(=O)C1COCCN1S(=O)(=O)Cc1ccccc1N
InChIInChI=1S/C13H19N3O4S/c1-15-13(17)12-8-20-7-6-16(12)21(18,19)9-10-4-2-3-5-11(10)14/h2-5,12H,6-9,14H2,1H3,(H,15,17)
InChIKeyDULGVBMFYHPBRQ-UHFFFAOYSA-N
XLogP-0.45
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(2-aminophenyl)methylsulfonyl]-N-methylmorpholine-3-carboxamide 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 4-[(2-aminophenyl)methylsulfonyl]-N-methylmorpholine-3-carboxamide?
The IUPAC name of 4-[(2-aminophenyl)methylsulfonyl]-N-methylmorpholine-3-carboxamide (CID 83096817) is 4-[(2-aminophenyl)methylsulfonyl]-N-methylmorpholine-3-carboxamide.
What is the SMILES notation for 4-[(2-aminophenyl)methylsulfonyl]-N-methylmorpholine-3-carboxamide?
The canonical SMILES for 4-[(2-aminophenyl)methylsulfonyl]-N-methylmorpholine-3-carboxamide is CNC(=O)C1COCCN1S(=O)(=O)Cc1ccccc1N.
What is the InChIKey of 4-[(2-aminophenyl)methylsulfonyl]-N-methylmorpholine-3-carboxamide?
The InChIKey is DULGVBMFYHPBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-15-13(17)12-8-20-7-6-16(12)21(18,19)9-10-4-2-3-5-11(10)14/h2-5,12H,6-9,14H2,1H3,(H,15,17).
What are the key properties of 4-[(2-aminophenyl)methylsulfonyl]-N-methylmorpholine-3-carboxamide?
4-[(2-aminophenyl)methylsulfonyl]-N-methylmorpholine-3-carboxamide has a molecular weight of 313.38 g/mol, XLogP of -0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminophenyl)methylsulfonyl]-N-methylmorpholine-3-carboxamide is sourced from PubChem (CID 83096817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).