[(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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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).