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

C24H20ClF2N3O3S — CID 24997398

IUPAC4-tert-butyl-N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncc(Cl)cc34)c2F)cc1
InChIInChI=1S/C24H20ClF2N3O3S/c1-24(2,3)13-4-6-15(7-5-13)34(32,33)30-19-9-8-18(26)20(21(19)27)22(31)17-12-29-23-16(17)10-14(25)11-28-23/h4-12,30H,1-3H3,(H,28,29)
InChIKeyQLNSQADJFZKNAQ-UHFFFAOYSA-N
MW503.96 g/mol
LogP5.82
Rot. Bonds5

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

4-tert-butyl-N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]benzenesulfonamide (PubChem CID 24997398) has the molecular formula C24H20ClF2N3O3S and a molecular weight of 503.96 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]benzenesulfonamide
PubChem CID24997398
Molecular FormulaC24H20ClF2N3O3S
Molecular Weight503.96 g/mol
Exact Mass503.09
IUPAC Name4-tert-butyl-N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncc(Cl)cc34)c2F)cc1
InChIInChI=1S/C24H20ClF2N3O3S/c1-24(2,3)13-4-6-15(7-5-13)34(32,33)30-19-9-8-18(26)20(21(19)27)22(31)17-12-29-23-16(17)10-14(25)11-28-23/h4-12,30H,1-3H3,(H,28,29)
InChIKeyQLNSQADJFZKNAQ-UHFFFAOYSA-N
XLogP5.82
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.96
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]benzenesulfonamide (CID 24997398) is 4-tert-butyl-N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncc(Cl)cc34)c2F)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]benzenesulfonamide?
The InChIKey is QLNSQADJFZKNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF2N3O3S/c1-24(2,3)13-4-6-15(7-5-13)34(32,33)30-19-9-8-18(26)20(21(19)27)22(31)17-12-29-23-16(17)10-14(25)11-28-23/h4-12,30H,1-3H3,(H,28,29).
What are the key properties of 4-tert-butyl-N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]benzenesulfonamide?
4-tert-butyl-N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]benzenesulfonamide has a molecular weight of 503.96 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]benzenesulfonamide is sourced from PubChem (CID 24997398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).