N-[[4-(benzenesulfonyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide

C21H19N3O3S — CID 66609666

IUPACN-[[4-(benzenesulfonyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)N1Cc2cccnc2C1
InChIInChI=1S/C21H19N3O3S/c25-21(24-14-17-5-4-12-22-20(17)15-24)23-13-16-8-10-19(11-9-16)28(26,27)18-6-2-1-3-7-18/h1-12H,13-15H2,(H,23,25)
InChIKeyDDFARAHWIJBZGT-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.14
Rot. Bonds4

About N-[[4-(benzenesulfonyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide

N-[[4-(benzenesulfonyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide (PubChem CID 66609666) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[[4-(benzenesulfonyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[[4-(benzenesulfonyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide
PubChem CID66609666
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC NameN-[[4-(benzenesulfonyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)N1Cc2cccnc2C1
InChIInChI=1S/C21H19N3O3S/c25-21(24-14-17-5-4-12-22-20(17)15-24)23-13-16-8-10-19(11-9-16)28(26,27)18-6-2-1-3-7-18/h1-12H,13-15H2,(H,23,25)
InChIKeyDDFARAHWIJBZGT-UHFFFAOYSA-N
XLogP3.14
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(benzenesulfonyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide?
The IUPAC name of N-[[4-(benzenesulfonyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide (CID 66609666) is N-[[4-(benzenesulfonyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide.
What is the SMILES notation for N-[[4-(benzenesulfonyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide?
The canonical SMILES for N-[[4-(benzenesulfonyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide is O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)N1Cc2cccnc2C1.
What is the InChIKey of N-[[4-(benzenesulfonyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide?
The InChIKey is DDFARAHWIJBZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c25-21(24-14-17-5-4-12-22-20(17)15-24)23-13-16-8-10-19(11-9-16)28(26,27)18-6-2-1-3-7-18/h1-12H,13-15H2,(H,23,25).
What are the key properties of N-[[4-(benzenesulfonyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide?
N-[[4-(benzenesulfonyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(benzenesulfonyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 66609666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).