N-[4-(2,4-difluorophenoxy)-3-[1-(1,2,6-trimethylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide

C30H29F2N3O5S2 — CID 163214227

IUPACN-[4-(2,4-difluorophenoxy)-3-[1-(1,2,6-trimethylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2ccnc3c2ccn3S(=O)(=O)C2(C)C(C)=CC=CC2C)c1
InChIInChI=1S/C30H29F2N3O5S2/c1-5-41(36,37)34-22-10-12-27(40-28-11-9-21(31)17-26(28)32)25(18-22)23-13-15-33-29-24(23)14-16-35(29)42(38,39)30(4)19(2)7-6-8-20(30)3/h6-19,34H,5H2,1-4H3
InChIKeyAKHXSZDKAXLHAT-UHFFFAOYSA-N
MW613.71 g/mol
LogP6.62
Rot. Bonds8

About N-[4-(2,4-difluorophenoxy)-3-[1-(1,2,6-trimethylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide

N-[4-(2,4-difluorophenoxy)-3-[1-(1,2,6-trimethylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide (PubChem CID 163214227) has the molecular formula C30H29F2N3O5S2 and a molecular weight of 613.71 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-[1-(1,2,6-trimethylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)-3-[1-(1,2,6-trimethylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide
PubChem CID163214227
Molecular FormulaC30H29F2N3O5S2
Molecular Weight613.71 g/mol
Exact Mass613.15
IUPAC NameN-[4-(2,4-difluorophenoxy)-3-[1-(1,2,6-trimethylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2ccnc3c2ccn3S(=O)(=O)C2(C)C(C)=CC=CC2C)c1
InChIInChI=1S/C30H29F2N3O5S2/c1-5-41(36,37)34-22-10-12-27(40-28-11-9-21(31)17-26(28)32)25(18-22)23-13-15-33-29-24(23)14-16-35(29)42(38,39)30(4)19(2)7-6-8-20(30)3/h6-19,34H,5H2,1-4H3
InChIKeyAKHXSZDKAXLHAT-UHFFFAOYSA-N
XLogP6.62
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.71
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-(2,4-difluorophenoxy)-3-[1-(1,2,6-trimethylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide with MolForge

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Related Compounds

N-[4-(2,4-difluorophenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
CID 118027928
N-[4-(2,4-difluorophenoxy)-3-(5-methyl-4-oxo-[1,3]oxazolo[5,4-c]pyridin-7-yl)phenyl]ethanesulfonamide
CID 118028184
N-[4-(2,4-difluorophenoxy)-3-[4-(furan-2-yl)-1-methyl-6-oxo-3-pyridinyl]phenyl]ethanesulfonamide
CID 72551225
N-[4-(2,4-difluorophenoxy)-3-[(8R)-2,7,8-trimethyl-1-oxo-8,9-dihydro-7H-cyclohepta[c]pyridin-4-yl]phenyl]ethanesulfonamide
CID 134514550
N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethanesulfonamide
CID 175720317
N-[4-(2,4-difluorophenoxy)-3-(2-methoxy-6-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethanesulfonamide
CID 163214157
N-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]ethanesulfonamide
CID 134516421
N-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]ethanesulfonamide
CID 134516559
3-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-5-carboxylic acid
CID 90416278
N-[4-(2,4-difluorophenoxy)-3-(5-methyl-4-oxo-2-propan-2-yloxypyrazolo[4,3-c]pyridin-7-yl)phenyl]ethanesulfonamide
CID 134512215
N-[3-[5-amino-4-(ethyliminomethyl)-1-methyl-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide
CID 134512499
N-[4-(2,4-difluorophenoxy)-3-[6-methyl-2-(3-methyl-1,2-oxazol-5-yl)-7-oxothieno[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide
CID 155457764

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)-3-[1-(1,2,6-trimethylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-[1-(1,2,6-trimethylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide (CID 163214227) is N-[4-(2,4-difluorophenoxy)-3-[1-(1,2,6-trimethylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-[1-(1,2,6-trimethylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-[1-(1,2,6-trimethylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2ccnc3c2ccn3S(=O)(=O)C2(C)C(C)=CC=CC2C)c1.
What is the InChIKey of N-[4-(2,4-difluorophenoxy)-3-[1-(1,2,6-trimethylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide?
The InChIKey is AKHXSZDKAXLHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N3O5S2/c1-5-41(36,37)34-22-10-12-27(40-28-11-9-21(31)17-26(28)32)25(18-22)23-13-15-33-29-24(23)14-16-35(29)42(38,39)30(4)19(2)7-6-8-20(30)3/h6-19,34H,5H2,1-4H3.
What are the key properties of N-[4-(2,4-difluorophenoxy)-3-[1-(1,2,6-trimethylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide?
N-[4-(2,4-difluorophenoxy)-3-[1-(1,2,6-trimethylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide has a molecular weight of 613.71 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-difluorophenoxy)-3-[1-(1,2,6-trimethylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 163214227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).