N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,1,3-benzothiadiazole-5-sulfonamide

C20H10ClF2N5O3S2 — CID 140581004

IUPACN-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,1,3-benzothiadiazole-5-sulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2ccc3nsnc3c2)c1F)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C20H10ClF2N5O3S2/c21-9-5-11-12(8-25-20(11)24-7-9)19(29)17-13(22)2-4-15(18(17)23)28-33(30,31)10-1-3-14-16(6-10)27-32-26-14/h1-8,28H,(H,24,25)
InChIKeyGTAWWTBCQNOQLL-UHFFFAOYSA-N
MW505.92 g/mol
LogP4.53
Rot. Bonds5

About N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,1,3-benzothiadiazole-5-sulfonamide

N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,1,3-benzothiadiazole-5-sulfonamide (PubChem CID 140581004) has the molecular formula C20H10ClF2N5O3S2 and a molecular weight of 505.92 g/mol. Its IUPAC name is N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,1,3-benzothiadiazole-5-sulfonamide.

Molecular Properties

Compound NameN-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,1,3-benzothiadiazole-5-sulfonamide
PubChem CID140581004
Molecular FormulaC20H10ClF2N5O3S2
Molecular Weight505.92 g/mol
Exact Mass504.99
IUPAC NameN-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,1,3-benzothiadiazole-5-sulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2ccc3nsnc3c2)c1F)c1c[nH]c2ncc(Cl)cc12
InChIInChI=1S/C20H10ClF2N5O3S2/c21-9-5-11-12(8-25-20(11)24-7-9)19(29)17-13(22)2-4-15(18(17)23)28-33(30,31)10-1-3-14-16(6-10)27-32-26-14/h1-8,28H,(H,24,25)
InChIKeyGTAWWTBCQNOQLL-UHFFFAOYSA-N
XLogP4.53
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.92
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-pyrazol-1-ylbenzenesulfonamide
CID 24997397
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1H-1,2,4-triazole-5-sulfonamide
CID 66646515
5-[[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]sulfamoyl]furan-2-carboxylic acid
CID 141372460
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-2-sulfonamide
CID 66646842
N-[2,4-difluoro-3-[5-(2-isocyanopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
CID 58368855
N-[2,4-difluoro-3-[5-(1H-indazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
CID 58368837
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,2,3,3,3-pentadeuteriopropane-1-sulfonamide
CID 76974090
N-[2,4-difluoro-3-(5-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]thiophene-3-sulfonamide
CID 70810622
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-4-imino-3-methylidenecyclohexa-1,5-diene-1-sulfonamide
CID 88990527
(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-[[methylidene-oxo-[3-(trifluoromethyl)phenyl]-λ6-sulfanyl]amino]phenyl]methanone
CID 143384309
N-[3-[5-[2-(cyclopropylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide
CID 58368824
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide
CID 144729571

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,1,3-benzothiadiazole-5-sulfonamide?
The IUPAC name of N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,1,3-benzothiadiazole-5-sulfonamide (CID 140581004) is N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,1,3-benzothiadiazole-5-sulfonamide.
What is the SMILES notation for N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,1,3-benzothiadiazole-5-sulfonamide?
The canonical SMILES for N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,1,3-benzothiadiazole-5-sulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)c2ccc3nsnc3c2)c1F)c1c[nH]c2ncc(Cl)cc12.
What is the InChIKey of N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,1,3-benzothiadiazole-5-sulfonamide?
The InChIKey is GTAWWTBCQNOQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClF2N5O3S2/c21-9-5-11-12(8-25-20(11)24-7-9)19(29)17-13(22)2-4-15(18(17)23)28-33(30,31)10-1-3-14-16(6-10)27-32-26-14/h1-8,28H,(H,24,25).
What are the key properties of N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,1,3-benzothiadiazole-5-sulfonamide?
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,1,3-benzothiadiazole-5-sulfonamide has a molecular weight of 505.92 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-2,1,3-benzothiadiazole-5-sulfonamide is sourced from PubChem (CID 140581004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).