6-amino-N-[[4-(benzenesulfonyl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

C21H20N4O3S — CID 71727934

IUPAC6-amino-N-[[4-(benzenesulfonyl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
SMILESNc1cc2c(cn1)CN(C(=O)NCc1ccc(S(=O)(=O)c3ccccc3)cc1)C2
InChIInChI=1S/C21H20N4O3S/c22-20-10-16-13-25(14-17(16)12-23-20)21(26)24-11-15-6-8-19(9-7-15)29(27,28)18-4-2-1-3-5-18/h1-10,12H,11,13-14H2,(H2,22,23)(H,24,26)
InChIKeyVHOOFVPYTQBXPY-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.72
Rot. Bonds4

About 6-amino-N-[[4-(benzenesulfonyl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

6-amino-N-[[4-(benzenesulfonyl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (PubChem CID 71727934) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 6-amino-N-[[4-(benzenesulfonyl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-amino-N-[[4-(benzenesulfonyl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
PubChem CID71727934
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name6-amino-N-[[4-(benzenesulfonyl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
SMILESNc1cc2c(cn1)CN(C(=O)NCc1ccc(S(=O)(=O)c3ccccc3)cc1)C2
InChIInChI=1S/C21H20N4O3S/c22-20-10-16-13-25(14-17(16)12-23-20)21(26)24-11-15-6-8-19(9-7-15)29(27,28)18-4-2-1-3-5-18/h1-10,12H,11,13-14H2,(H2,22,23)(H,24,26)
InChIKeyVHOOFVPYTQBXPY-UHFFFAOYSA-N
XLogP2.72
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-amino-N-[[4-(benzenesulfonyl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-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 6-amino-N-[[4-(benzenesulfonyl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The IUPAC name of 6-amino-N-[[4-(benzenesulfonyl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (CID 71727934) is 6-amino-N-[[4-(benzenesulfonyl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.
What is the SMILES notation for 6-amino-N-[[4-(benzenesulfonyl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The canonical SMILES for 6-amino-N-[[4-(benzenesulfonyl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is Nc1cc2c(cn1)CN(C(=O)NCc1ccc(S(=O)(=O)c3ccccc3)cc1)C2.
What is the InChIKey of 6-amino-N-[[4-(benzenesulfonyl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The InChIKey is VHOOFVPYTQBXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c22-20-10-16-13-25(14-17(16)12-23-20)21(26)24-11-15-6-8-19(9-7-15)29(27,28)18-4-2-1-3-5-18/h1-10,12H,11,13-14H2,(H2,22,23)(H,24,26).
What are the key properties of 6-amino-N-[[4-(benzenesulfonyl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
6-amino-N-[[4-(benzenesulfonyl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide has a molecular weight of 408.48 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[[4-(benzenesulfonyl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 71727934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).