N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide

C25H23F2N3O4S — CID 90221126

IUPACN-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide
SMILESCN(C(C)(C)C)S(=O)(=O)c1cccc(-c2cnc3[nH]cc(-c4ccc5c(c4)OC(F)(F)O5)c3c2)c1
InChIInChI=1S/C25H23F2N3O4S/c1-24(2,3)30(4)35(31,32)18-7-5-6-15(10-18)17-11-19-20(14-29-23(19)28-13-17)16-8-9-21-22(12-16)34-25(26,27)33-21/h5-14H,1-4H3,(H,28,29)
InChIKeyDPQQVPTYQAXBSK-UHFFFAOYSA-N
MW499.54 g/mol
LogP5.64
Rot. Bonds4

About N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide

N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide (PubChem CID 90221126) has the molecular formula C25H23F2N3O4S and a molecular weight of 499.54 g/mol. Its IUPAC name is N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide
PubChem CID90221126
Molecular FormulaC25H23F2N3O4S
Molecular Weight499.54 g/mol
Exact Mass499.14
IUPAC NameN-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide
SMILESCN(C(C)(C)C)S(=O)(=O)c1cccc(-c2cnc3[nH]cc(-c4ccc5c(c4)OC(F)(F)O5)c3c2)c1
InChIInChI=1S/C25H23F2N3O4S/c1-24(2,3)30(4)35(31,32)18-7-5-6-15(10-18)17-11-19-20(14-29-23(19)28-13-17)16-8-9-21-22(12-16)34-25(26,27)33-21/h5-14H,1-4H3,(H,28,29)
InChIKeyDPQQVPTYQAXBSK-UHFFFAOYSA-N
XLogP5.64
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.54
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide (CID 90221126) is N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide is CN(C(C)(C)C)S(=O)(=O)c1cccc(-c2cnc3[nH]cc(-c4ccc5c(c4)OC(F)(F)O5)c3c2)c1.
What is the InChIKey of N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide?
The InChIKey is DPQQVPTYQAXBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O4S/c1-24(2,3)30(4)35(31,32)18-7-5-6-15(10-18)17-11-19-20(14-29-23(19)28-13-17)16-8-9-21-22(12-16)34-25(26,27)33-21/h5-14H,1-4H3,(H,28,29).
What are the key properties of N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide?
N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide has a molecular weight of 499.54 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 90221126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).