N-[[4-(2-methylphenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide

C22H19N3O3S — CID 66613587

IUPACN-[[4-(2-methylphenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESCc1ccccc1S(=O)(=O)c1ccc(CNC(=O)c2cc3cnccc3[nH]2)cc1
InChIInChI=1S/C22H19N3O3S/c1-15-4-2-3-5-21(15)29(27,28)18-8-6-16(7-9-18)13-24-22(26)20-12-17-14-23-11-10-19(17)25-20/h2-12,14,25H,13H2,1H3,(H,24,26)
InChIKeyJIQIJPIOPQFAND-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.63
Rot. Bonds5

About N-[[4-(2-methylphenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide

N-[[4-(2-methylphenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (PubChem CID 66613587) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[[4-(2-methylphenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-methylphenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
PubChem CID66613587
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC NameN-[[4-(2-methylphenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESCc1ccccc1S(=O)(=O)c1ccc(CNC(=O)c2cc3cnccc3[nH]2)cc1
InChIInChI=1S/C22H19N3O3S/c1-15-4-2-3-5-21(15)29(27,28)18-8-6-16(7-9-18)13-24-22(26)20-12-17-14-23-11-10-19(17)25-20/h2-12,14,25H,13H2,1H3,(H,24,26)
InChIKeyJIQIJPIOPQFAND-UHFFFAOYSA-N
XLogP3.63
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methylphenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The IUPAC name of N-[[4-(2-methylphenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (CID 66613587) is N-[[4-(2-methylphenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[[4-(2-methylphenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for N-[[4-(2-methylphenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is Cc1ccccc1S(=O)(=O)c1ccc(CNC(=O)c2cc3cnccc3[nH]2)cc1.
What is the InChIKey of N-[[4-(2-methylphenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The InChIKey is JIQIJPIOPQFAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-15-4-2-3-5-21(15)29(27,28)18-8-6-16(7-9-18)13-24-22(26)20-12-17-14-23-11-10-19(17)25-20/h2-12,14,25H,13H2,1H3,(H,24,26).
What are the key properties of N-[[4-(2-methylphenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
N-[[4-(2-methylphenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide has a molecular weight of 405.48 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methylphenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 66613587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).