3-[1-(4-amino-2-fluorobut-2-enyl)-2-chloropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide

C19H20ClFN4O2S — CID 137459887

IUPAC3-[1-(4-amino-2-fluorobut-2-enyl)-2-chloropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(-c2c(Cl)n(CC(F)=CCN)c3cccnc23)c1
InChIInChI=1S/C19H20ClFN4O2S/c1-24(2)28(26,27)15-6-3-5-13(11-15)17-18-16(7-4-10-23-18)25(19(17)20)12-14(21)8-9-22/h3-8,10-11H,9,12,22H2,1-2H3
InChIKeyYJIHEXTWFQRSBT-UHFFFAOYSA-N
MW422.91 g/mol
LogP3.42
Rot. Bonds6

About 3-[1-(4-amino-2-fluorobut-2-enyl)-2-chloropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide

3-[1-(4-amino-2-fluorobut-2-enyl)-2-chloropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 137459887) has the molecular formula C19H20ClFN4O2S and a molecular weight of 422.91 g/mol. Its IUPAC name is 3-[1-(4-amino-2-fluorobut-2-enyl)-2-chloropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[1-(4-amino-2-fluorobut-2-enyl)-2-chloropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID137459887
Molecular FormulaC19H20ClFN4O2S
Molecular Weight422.91 g/mol
Exact Mass422.10
IUPAC Name3-[1-(4-amino-2-fluorobut-2-enyl)-2-chloropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(-c2c(Cl)n(CC(F)=CCN)c3cccnc23)c1
InChIInChI=1S/C19H20ClFN4O2S/c1-24(2)28(26,27)15-6-3-5-13(11-15)17-18-16(7-4-10-23-18)25(19(17)20)12-14(21)8-9-22/h3-8,10-11H,9,12,22H2,1-2H3
InChIKeyYJIHEXTWFQRSBT-UHFFFAOYSA-N
XLogP3.42
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(4-amino-2-fluorobut-2-enyl)-2-methylpyrrolo[2,3-c]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
CID 137459873
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-5-sulfonamide;hydrochloride
CID 155166138
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-chloro-5-methylpyrazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135318945
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyano-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 130302581
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-5-(1,2,4-oxadiazol-3-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 130302689
3-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-5-(methoxymethyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
CID 130340687
3-[1-(4-amino-2-fluorobut-2-enyl)-2-methyl-5-(2H-tetrazol-5-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 137459856
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-cyanobenzimidazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 171773874
5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-chloro-2-methylindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide;dihydrochloride
CID 130302613
tert-butyl N-[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-2,5-dimethylpyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate
CID 159076426
6-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-2-methylindol-3-yl]-N,N-dimethylpyridine-2-sulfonamide
CID 130302730
3-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 130340942

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-amino-2-fluorobut-2-enyl)-2-chloropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[1-(4-amino-2-fluorobut-2-enyl)-2-chloropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide (CID 137459887) is 3-[1-(4-amino-2-fluorobut-2-enyl)-2-chloropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[1-(4-amino-2-fluorobut-2-enyl)-2-chloropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[1-(4-amino-2-fluorobut-2-enyl)-2-chloropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(-c2c(Cl)n(CC(F)=CCN)c3cccnc23)c1.
What is the InChIKey of 3-[1-(4-amino-2-fluorobut-2-enyl)-2-chloropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is YJIHEXTWFQRSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4O2S/c1-24(2)28(26,27)15-6-3-5-13(11-15)17-18-16(7-4-10-23-18)25(19(17)20)12-14(21)8-9-22/h3-8,10-11H,9,12,22H2,1-2H3.
What are the key properties of 3-[1-(4-amino-2-fluorobut-2-enyl)-2-chloropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide?
3-[1-(4-amino-2-fluorobut-2-enyl)-2-chloropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 422.91 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-amino-2-fluorobut-2-enyl)-2-chloropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 137459887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).