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

C20H21F2N3O3S — CID 58087052

IUPACN-[2,4-difluoro-3-[hydroxy-(5-prop-1-en-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide
SMILESC=C(C)c1cnc2[nH]cc(C(O)c3c(F)ccc(NS(=O)(=O)CCC)c3F)c2c1
InChIInChI=1S/C20H21F2N3O3S/c1-4-7-29(27,28)25-16-6-5-15(21)17(18(16)22)19(26)14-10-24-20-13(14)8-12(9-23-20)11(2)3/h5-6,8-10,19,25-26H,2,4,7H2,1,3H3,(H,23,24)
InChIKeyKYDWGUPPVCYVAD-UHFFFAOYSA-N
MW421.47 g/mol
LogP4.11
Rot. Bonds7

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

N-[2,4-difluoro-3-[hydroxy-(5-prop-1-en-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide (PubChem CID 58087052) has the molecular formula C20H21F2N3O3S and a molecular weight of 421.47 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[hydroxy-(5-prop-1-en-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[hydroxy-(5-prop-1-en-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide
PubChem CID58087052
Molecular FormulaC20H21F2N3O3S
Molecular Weight421.47 g/mol
Exact Mass421.13
IUPAC NameN-[2,4-difluoro-3-[hydroxy-(5-prop-1-en-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide
SMILESC=C(C)c1cnc2[nH]cc(C(O)c3c(F)ccc(NS(=O)(=O)CCC)c3F)c2c1
InChIInChI=1S/C20H21F2N3O3S/c1-4-7-29(27,28)25-16-6-5-15(21)17(18(16)22)19(26)14-10-24-20-13(14)8-12(9-23-20)11(2)3/h5-6,8-10,19,25-26H,2,4,7H2,1,3H3,(H,23,24)
InChIKeyKYDWGUPPVCYVAD-UHFFFAOYSA-N
XLogP4.11
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[hydroxy-(5-prop-1-en-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[hydroxy-(5-prop-1-en-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide (CID 58087052) is N-[2,4-difluoro-3-[hydroxy-(5-prop-1-en-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[hydroxy-(5-prop-1-en-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[hydroxy-(5-prop-1-en-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide is C=C(C)c1cnc2[nH]cc(C(O)c3c(F)ccc(NS(=O)(=O)CCC)c3F)c2c1.
What is the InChIKey of N-[2,4-difluoro-3-[hydroxy-(5-prop-1-en-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide?
The InChIKey is KYDWGUPPVCYVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O3S/c1-4-7-29(27,28)25-16-6-5-15(21)17(18(16)22)19(26)14-10-24-20-13(14)8-12(9-23-20)11(2)3/h5-6,8-10,19,25-26H,2,4,7H2,1,3H3,(H,23,24).
What are the key properties of N-[2,4-difluoro-3-[hydroxy-(5-prop-1-en-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[hydroxy-(5-prop-1-en-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide has a molecular weight of 421.47 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[hydroxy-(5-prop-1-en-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 58087052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).