N-[2-chloro-4-fluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide

C18H17ClFN3O3S — CID 58251991

IUPACN-[2-chloro-4-fluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cc2cnc3[nH]ccc3c2)c1Cl
InChIInChI=1S/C18H17ClFN3O3S/c1-2-7-27(25,26)23-14-4-3-13(20)16(17(14)19)15(24)9-11-8-12-5-6-21-18(12)22-10-11/h3-6,8,10,23H,2,7,9H2,1H3,(H,21,22)
InChIKeyAZZYSXXJARDNSA-UHFFFAOYSA-N
MW409.87 g/mol
LogP3.93
Rot. Bonds7

About N-[2-chloro-4-fluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide

N-[2-chloro-4-fluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide (PubChem CID 58251991) has the molecular formula C18H17ClFN3O3S and a molecular weight of 409.87 g/mol. Its IUPAC name is N-[2-chloro-4-fluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-chloro-4-fluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide
PubChem CID58251991
Molecular FormulaC18H17ClFN3O3S
Molecular Weight409.87 g/mol
Exact Mass409.07
IUPAC NameN-[2-chloro-4-fluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cc2cnc3[nH]ccc3c2)c1Cl
InChIInChI=1S/C18H17ClFN3O3S/c1-2-7-27(25,26)23-14-4-3-13(20)16(17(14)19)15(24)9-11-8-12-5-6-21-18(12)22-10-11/h3-6,8,10,23H,2,7,9H2,1H3,(H,21,22)
InChIKeyAZZYSXXJARDNSA-UHFFFAOYSA-N
XLogP3.93
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-fluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide
CID 58251990
N-[2,4-difluoro-3-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide
CID 58252021
2,6-dichloro-3-(propylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 56675551
N-[2-chloro-4-fluoro-3-[2-[2-(2-methoxyethoxy)pyrazolo[1,5-a]pyrimidin-6-yl]acetyl]phenyl]propane-1-sulfonamide
CID 149404802
N-[2,4-difluoro-3-[2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide
CID 58227721
N-[3-[2-[2-(2-chlorophenyl)-1H-imidazo[4,5-b]pyridin-6-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 58095362
N-[2,4-difluoro-3-[2-(2-propan-2-yl-1H-imidazo[4,5-b]pyridin-6-yl)acetyl]phenyl]propane-1-sulfonamide
CID 58095331
N-[3-[2-(3-cyclopentyl-1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 58252023
N-[3-bromo-5-[2-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-2-oxoethyl]-2-pyridinyl]acetamide
CID 58097460
N-[3-[2-(3-bromo-2H-pyrazolo[3,4-b]pyridin-5-yl)acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 58227744
6-fluoro-2-methyl-3-(3-propylsulfonylpropylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 68641267
N-[3-[2-[2-[3-(2-ethoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 58252019

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-fluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2-chloro-4-fluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide (CID 58251991) is N-[2-chloro-4-fluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2-chloro-4-fluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2-chloro-4-fluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Cc2cnc3[nH]ccc3c2)c1Cl.
What is the InChIKey of N-[2-chloro-4-fluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide?
The InChIKey is AZZYSXXJARDNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O3S/c1-2-7-27(25,26)23-14-4-3-13(20)16(17(14)19)15(24)9-11-8-12-5-6-21-18(12)22-10-11/h3-6,8,10,23H,2,7,9H2,1H3,(H,21,22).
What are the key properties of N-[2-chloro-4-fluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide?
N-[2-chloro-4-fluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide has a molecular weight of 409.87 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-fluoro-3-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 58251991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).