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

C25H23F2N3O3S — CID 146342631

IUPACN-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfinamide
SMILESCN(S(=O)c1cccc(-c2cnc3[nH]cc(-c4ccc5c(c4)OC(F)(F)O5)c3c2)c1)C(C)(C)C
InChIInChI=1S/C25H23F2N3O3S/c1-24(2,3)30(4)34(31)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)33-25(26,27)32-21/h5-14H,1-4H3,(H,28,29)
InChIKeyOPPZYXTXRWWDLE-UHFFFAOYSA-N
MW483.54 g/mol
LogP5.97
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-methylbenzenesulfinamide

N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfinamide (PubChem CID 146342631) has the molecular formula C25H23F2N3O3S and a molecular weight of 483.54 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-methylbenzenesulfinamide.

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-methylbenzenesulfinamide
PubChem CID146342631
Molecular FormulaC25H23F2N3O3S
Molecular Weight483.54 g/mol
Exact Mass483.14
IUPAC NameN-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfinamide
SMILESCN(S(=O)c1cccc(-c2cnc3[nH]cc(-c4ccc5c(c4)OC(F)(F)O5)c3c2)c1)C(C)(C)C
InChIInChI=1S/C25H23F2N3O3S/c1-24(2,3)30(4)34(31)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)33-25(26,27)32-21/h5-14H,1-4H3,(H,28,29)
InChIKeyOPPZYXTXRWWDLE-UHFFFAOYSA-N
XLogP5.97
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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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-methylbenzenesulfinamide?
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-methylbenzenesulfinamide (CID 146342631) is N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfinamide.
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-methylbenzenesulfinamide?
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-methylbenzenesulfinamide is CN(S(=O)c1cccc(-c2cnc3[nH]cc(-c4ccc5c(c4)OC(F)(F)O5)c3c2)c1)C(C)(C)C.
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-methylbenzenesulfinamide?
The InChIKey is OPPZYXTXRWWDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O3S/c1-24(2,3)30(4)34(31)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)33-25(26,27)32-21/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-methylbenzenesulfinamide?
N-tert-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzenesulfinamide has a molecular weight of 483.54 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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-methylbenzenesulfinamide is sourced from PubChem (CID 146342631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).