[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]azanium

C22H28FN4O3S+ — CID 145350192

IUPAC[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]azanium
SMILESCC(O)c1c(Cc2ccc(S(=O)(=O)N(C)C)cc2)c2ncccc2n1C/C(F)=C/C[NH3+]
InChIInChI=1S/C22H27FN4O3S/c1-15(28)22-19(13-16-6-8-18(9-7-16)31(29,30)26(2)3)21-20(5-4-12-25-21)27(22)14-17(23)10-11-24/h4-10,12,15,28H,11,13-14,24H2,1-3H3/p+1/b17-10-
InChIKeyQZJVGNWPJBOTRW-YVLHZVERSA-O
MW447.56 g/mol
LogP2.03
Rot. Bonds8

About [(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]azanium

[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]azanium (PubChem CID 145350192) has the molecular formula C22H28FN4O3S+ and a molecular weight of 447.56 g/mol. Its IUPAC name is [(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]azanium.

Molecular Properties

Compound Name[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]azanium
PubChem CID145350192
Molecular FormulaC22H28FN4O3S+
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC Name[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]azanium
SMILESCC(O)c1c(Cc2ccc(S(=O)(=O)N(C)C)cc2)c2ncccc2n1C/C(F)=C/C[NH3+]
InChIInChI=1S/C22H27FN4O3S/c1-15(28)22-19(13-16-6-8-18(9-7-16)31(29,30)26(2)3)21-20(5-4-12-25-21)27(22)14-17(23)10-11-24/h4-10,12,15,28H,11,13-14,24H2,1-3H3/p+1/b17-10-
InChIKeyQZJVGNWPJBOTRW-YVLHZVERSA-O
XLogP2.03
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]carbamate
CID 130336126
4-[[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-fluoro-2-methylpyrrolo[3,2-b]pyridin-3-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 130335917
[(Z)-4-[4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-ethoxycarbonyl-3-methylpyrazol-1-yl]-3-fluorobut-2-enyl]azanium
CID 142417294
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N-dimethylindole-2-carboxamide
CID 130335655
3-[1-(4-amino-2-fluorobut-2-enyl)-2-chloropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
CID 137459887
4-[[5-[(Z)-4-amino-2-fluorobut-2-enyl]-3,6-dimethylpyrrolo[3,2-c]pyridazin-7-yl]methyl]-N,N-dimethylbenzenesulfonamide;dihydrochloride
CID 138558616
1-[(Z)-4-amino-2-fluorobut-2-enyl]-4-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-methylpyrazole-5-carboxylic acid
CID 135318942
1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-sulfonamide
CID 130335711
(Z)-3-fluoro-4-[2-methyl-3-[(4-methylsulfanylphenyl)methyl]pyrrolo[3,2-b]pyridin-1-yl]but-2-en-1-amine
CID 130335762
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxamide;hydrochloride
CID 138558613
4-[[1-(4-amino-2-fluorobut-2-enyl)-3,5-dimethylpyrazol-4-yl]methyl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135318972
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylindole-5-carboxylic acid
CID 130335759

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]azanium?
The IUPAC name of [(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]azanium (CID 145350192) is [(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]azanium.
What is the SMILES notation for [(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]azanium?
The canonical SMILES for [(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]azanium is CC(O)c1c(Cc2ccc(S(=O)(=O)N(C)C)cc2)c2ncccc2n1C/C(F)=C/C[NH3+].
What is the InChIKey of [(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]azanium?
The InChIKey is QZJVGNWPJBOTRW-YVLHZVERSA-O. The full InChI is InChI=1S/C22H27FN4O3S/c1-15(28)22-19(13-16-6-8-18(9-7-16)31(29,30)26(2)3)21-20(5-4-12-25-21)27(22)14-17(23)10-11-24/h4-10,12,15,28H,11,13-14,24H2,1-3H3/p+1/b17-10-.
What are the key properties of [(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]azanium?
[(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]azanium has a molecular weight of 447.56 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-[3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-(1-hydroxyethyl)pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-enyl]azanium is sourced from PubChem (CID 145350192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).