N-[2,4-difluoro-3-[methoxy-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide

C19H21F2N3O3S — CID 58086026

IUPACN-[2,4-difluoro-3-[methoxy-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(OC)c2c[nH]c3ncc(C)cc23)c1F
InChIInChI=1S/C19H21F2N3O3S/c1-4-7-28(25,26)24-15-6-5-14(20)16(17(15)21)18(27-3)13-10-23-19-12(13)8-11(2)9-22-19/h5-6,8-10,18,24H,4,7H2,1-3H3,(H,22,23)
InChIKeyYRJVTPMVYWZCBZ-UHFFFAOYSA-N
MW409.46 g/mol
LogP4.04
Rot. Bonds7

About N-[2,4-difluoro-3-[methoxy-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide

N-[2,4-difluoro-3-[methoxy-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide (PubChem CID 58086026) has the molecular formula C19H21F2N3O3S and a molecular weight of 409.46 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[methoxy-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[methoxy-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide
PubChem CID58086026
Molecular FormulaC19H21F2N3O3S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC NameN-[2,4-difluoro-3-[methoxy-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(OC)c2c[nH]c3ncc(C)cc23)c1F
InChIInChI=1S/C19H21F2N3O3S/c1-4-7-28(25,26)24-15-6-5-14(20)16(17(15)21)18(27-3)13-10-23-19-12(13)8-11(2)9-22-19/h5-6,8-10,18,24H,4,7H2,1-3H3,(H,22,23)
InChIKeyYRJVTPMVYWZCBZ-UHFFFAOYSA-N
XLogP4.04
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[methoxy-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[methoxy-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide (CID 58086026) is N-[2,4-difluoro-3-[methoxy-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[methoxy-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[methoxy-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(OC)c2c[nH]c3ncc(C)cc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[methoxy-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide?
The InChIKey is YRJVTPMVYWZCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O3S/c1-4-7-28(25,26)24-15-6-5-14(20)16(17(15)21)18(27-3)13-10-23-19-12(13)8-11(2)9-22-19/h5-6,8-10,18,24H,4,7H2,1-3H3,(H,22,23).
What are the key properties of N-[2,4-difluoro-3-[methoxy-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[methoxy-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide has a molecular weight of 409.46 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[methoxy-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 58086026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).