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

C23H13ClF2N4O4S — CID 58087622

IUPACN-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2ccc(-c3cnco3)cc2)c1F)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C23H13ClF2N4O4S/c24-13-7-15-16(9-29-23(15)28-8-13)22(31)20-17(25)5-6-18(21(20)26)30-35(32,33)14-3-1-12(2-4-14)19-10-27-11-34-19/h1-11,30H,(H,28,29)
InChIKeyQTYNQRXTUWVFES-UHFFFAOYSA-N
MW514.90 g/mol
LogP5.18
Rot. Bonds6

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

N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide (PubChem CID 58087622) has the molecular formula C23H13ClF2N4O4S and a molecular weight of 514.90 g/mol. Its IUPAC name is N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide
PubChem CID58087622
Molecular FormulaC23H13ClF2N4O4S
Molecular Weight514.90 g/mol
Exact Mass514.03
IUPAC NameN-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2ccc(-c3cnco3)cc2)c1F)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C23H13ClF2N4O4S/c24-13-7-15-16(9-29-23(15)28-8-13)22(31)20-17(25)5-6-18(21(20)26)30-35(32,33)14-3-1-12(2-4-14)19-10-27-11-34-19/h1-11,30H,(H,28,29)
InChIKeyQTYNQRXTUWVFES-UHFFFAOYSA-N
XLogP5.18
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.90
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(1,3-oxazol-5-yl)benzenesulfonamide?
The IUPAC name of N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide (CID 58087622) is N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide.
What is the SMILES notation for N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide?
The canonical SMILES for N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(-c3cnco3)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-(1,3-oxazol-5-yl)benzenesulfonamide?
The InChIKey is QTYNQRXTUWVFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF2N4O4S/c24-13-7-15-16(9-29-23(15)28-8-13)22(31)20-17(25)5-6-18(21(20)26)30-35(32,33)14-3-1-12(2-4-14)19-10-27-11-34-19/h1-11,30H,(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-(1,3-oxazol-5-yl)benzenesulfonamide?
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-(1,3-oxazol-5-yl)benzenesulfonamide has a molecular weight of 514.90 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-(1,3-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 58087622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).