4-(3-methoxyanilino)-N-(4-methoxyphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C22H20N4O5S — CID 141488704

IUPAC4-(3-methoxyanilino)-N-(4-methoxyphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4cccc(OC)c4)ccnc3[nH]2)cc1
InChIInChI=1S/C22H20N4O5S/c1-30-15-6-8-17(9-7-15)32(28,29)26-22(27)20-13-18-19(10-11-23-21(18)25-20)24-14-4-3-5-16(12-14)31-2/h3-13H,1-2H3,(H,26,27)(H2,23,24,25)
InChIKeyALJFPHCYEGWSQQ-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.44
Rot. Bonds7

About 4-(3-methoxyanilino)-N-(4-methoxyphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

4-(3-methoxyanilino)-N-(4-methoxyphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 141488704) has the molecular formula C22H20N4O5S and a molecular weight of 452.49 g/mol. Its IUPAC name is 4-(3-methoxyanilino)-N-(4-methoxyphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-(3-methoxyanilino)-N-(4-methoxyphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID141488704
Molecular FormulaC22H20N4O5S
Molecular Weight452.49 g/mol
Exact Mass452.12
IUPAC Name4-(3-methoxyanilino)-N-(4-methoxyphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4cccc(OC)c4)ccnc3[nH]2)cc1
InChIInChI=1S/C22H20N4O5S/c1-30-15-6-8-17(9-7-15)32(28,29)26-22(27)20-13-18-19(10-11-23-21(18)25-20)24-14-4-3-5-16(12-14)31-2/h3-13H,1-2H3,(H,26,27)(H2,23,24,25)
InChIKeyALJFPHCYEGWSQQ-UHFFFAOYSA-N
XLogP3.44
TPSA122.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyanilino)-N-(4-methoxyphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 4-(3-methoxyanilino)-N-(4-methoxyphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 141488704) is 4-(3-methoxyanilino)-N-(4-methoxyphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 4-(3-methoxyanilino)-N-(4-methoxyphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 4-(3-methoxyanilino)-N-(4-methoxyphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4cccc(OC)c4)ccnc3[nH]2)cc1.
What is the InChIKey of 4-(3-methoxyanilino)-N-(4-methoxyphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is ALJFPHCYEGWSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5S/c1-30-15-6-8-17(9-7-15)32(28,29)26-22(27)20-13-18-19(10-11-23-21(18)25-20)24-14-4-3-5-16(12-14)31-2/h3-13H,1-2H3,(H,26,27)(H2,23,24,25).
What are the key properties of 4-(3-methoxyanilino)-N-(4-methoxyphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
4-(3-methoxyanilino)-N-(4-methoxyphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 452.49 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyanilino)-N-(4-methoxyphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 141488704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).