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

C17H17F2N3O3S — CID 58087103

IUPACN-[2,4-difluoro-3-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncccc23)c1F
InChIInChI=1S/C17H17F2N3O3S/c1-2-8-26(24,25)22-13-6-5-12(18)14(15(13)19)16(23)11-9-21-17-10(11)4-3-7-20-17/h3-7,9,16,22-23H,2,8H2,1H3,(H,20,21)
InChIKeyKSLDKBJWQQXAGM-UHFFFAOYSA-N
MW381.40 g/mol
LogP3.07
Rot. Bonds6

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

N-[2,4-difluoro-3-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide (PubChem CID 58087103) has the molecular formula C17H17F2N3O3S and a molecular weight of 381.40 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide
PubChem CID58087103
Molecular FormulaC17H17F2N3O3S
Molecular Weight381.40 g/mol
Exact Mass381.10
IUPAC NameN-[2,4-difluoro-3-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncccc23)c1F
InChIInChI=1S/C17H17F2N3O3S/c1-2-8-26(24,25)22-13-6-5-12(18)14(15(13)19)16(23)11-9-21-17-10(11)4-3-7-20-17/h3-7,9,16,22-23H,2,8H2,1H3,(H,20,21)
InChIKeyKSLDKBJWQQXAGM-UHFFFAOYSA-N
XLogP3.07
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.07
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(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide (CID 58087103) is N-[2,4-difluoro-3-[hydroxy(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(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncccc23)c1F.
What is the InChIKey of N-[2,4-difluoro-3-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide?
The InChIKey is KSLDKBJWQQXAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O3S/c1-2-8-26(24,25)22-13-6-5-12(18)14(15(13)19)16(23)11-9-21-17-10(11)4-3-7-20-17/h3-7,9,16,22-23H,2,8H2,1H3,(H,20,21).
What are the key properties of N-[2,4-difluoro-3-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide?
N-[2,4-difluoro-3-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide has a molecular weight of 381.40 g/mol, XLogP of 3.07, 6 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(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 58087103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).