N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-(furan-2-yl)benzenesulfonamide

C24H14ClF2N3O4S — CID 58230734

IUPACN-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-(furan-2-yl)benzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2ccc(-c3ccco3)cc2)c1F)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C24H14ClF2N3O4S/c25-14-10-16-17(12-29-24(16)28-11-14)23(31)21-18(26)7-8-19(22(21)27)30-35(32,33)15-5-3-13(4-6-15)20-2-1-9-34-20/h1-12,30H,(H,28,29)
InChIKeyATDCKMRNYOHHFU-UHFFFAOYSA-N
MW513.91 g/mol
LogP5.79
Rot. Bonds6

About N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-(furan-2-yl)benzenesulfonamide

N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-(furan-2-yl)benzenesulfonamide (PubChem CID 58230734) has the molecular formula C24H14ClF2N3O4S and a molecular weight of 513.91 g/mol. Its IUPAC name is N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-(furan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-(furan-2-yl)benzenesulfonamide
PubChem CID58230734
Molecular FormulaC24H14ClF2N3O4S
Molecular Weight513.91 g/mol
Exact Mass513.04
IUPAC NameN-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-(furan-2-yl)benzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2ccc(-c3ccco3)cc2)c1F)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C24H14ClF2N3O4S/c25-14-10-16-17(12-29-24(16)28-11-14)23(31)21-18(26)7-8-19(22(21)27)30-35(32,33)15-5-3-13(4-6-15)20-2-1-9-34-20/h1-12,30H,(H,28,29)
InChIKeyATDCKMRNYOHHFU-UHFFFAOYSA-N
XLogP5.79
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.91
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-(furan-2-yl)benzenesulfonamide?
The IUPAC name of N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-(furan-2-yl)benzenesulfonamide (CID 58230734) is N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-(furan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-(furan-2-yl)benzenesulfonamide?
The canonical SMILES for N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-(furan-2-yl)benzenesulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(-c3ccco3)cc2)c1F)c1c[nH]c2ncc(Cl)cc12.
What is the InChIKey of N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-(furan-2-yl)benzenesulfonamide?
The InChIKey is ATDCKMRNYOHHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF2N3O4S/c25-14-10-16-17(12-29-24(16)28-11-14)23(31)21-18(26)7-8-19(22(21)27)30-35(32,33)15-5-3-13(4-6-15)20-2-1-9-34-20/h1-12,30H,(H,28,29).
What are the key properties of N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-(furan-2-yl)benzenesulfonamide?
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-(furan-2-yl)benzenesulfonamide has a molecular weight of 513.91 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-(furan-2-yl)benzenesulfonamide is sourced from PubChem (CID 58230734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).