N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-methoxybenzenesulfonamide

C21H15F2N3O4S — CID 58086534

IUPACN-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncccc34)c2F)cc1
InChIInChI=1S/C21H15F2N3O4S/c1-30-12-4-6-13(7-5-12)31(28,29)26-17-9-8-16(22)18(19(17)23)20(27)15-11-25-21-14(15)3-2-10-24-21/h2-11,26H,1H3,(H,24,25)
InChIKeyPQZSWPJQHBXXQE-UHFFFAOYSA-N
MW443.43 g/mol
LogP3.88
Rot. Bonds6

About N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-methoxybenzenesulfonamide

N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-methoxybenzenesulfonamide (PubChem CID 58086534) has the molecular formula C21H15F2N3O4S and a molecular weight of 443.43 g/mol. Its IUPAC name is N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-methoxybenzenesulfonamide
PubChem CID58086534
Molecular FormulaC21H15F2N3O4S
Molecular Weight443.43 g/mol
Exact Mass443.08
IUPAC NameN-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncccc34)c2F)cc1
InChIInChI=1S/C21H15F2N3O4S/c1-30-12-4-6-13(7-5-12)31(28,29)26-17-9-8-16(22)18(19(17)23)20(27)15-11-25-21-14(15)3-2-10-24-21/h2-11,26H,1H3,(H,24,25)
InChIKeyPQZSWPJQHBXXQE-UHFFFAOYSA-N
XLogP3.88
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-methoxybenzenesulfonamide (CID 58086534) is N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncccc34)c2F)cc1.
What is the InChIKey of N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-methoxybenzenesulfonamide?
The InChIKey is PQZSWPJQHBXXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O4S/c1-30-12-4-6-13(7-5-12)31(28,29)26-17-9-8-16(22)18(19(17)23)20(27)15-11-25-21-14(15)3-2-10-24-21/h2-11,26H,1H3,(H,24,25).
What are the key properties of N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-methoxybenzenesulfonamide?
N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-methoxybenzenesulfonamide has a molecular weight of 443.43 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 58086534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).