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

C20H23FN4O2S — CID 130302811

IUPAC3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cccnc2n1C/C(F)=C/CN
InChIInChI=1S/C20H23FN4O2S/c1-14-19(15-6-4-7-17(12-15)28(26,27)24(2)3)18-8-5-11-23-20(18)25(14)13-16(21)9-10-22/h4-9,11-12H,10,13,22H2,1-3H3/b16-9-
InChIKeyCFXHPCRZYKWUPK-SXGWCWSVSA-N
MW402.50 g/mol
LogP3.07
Rot. Bonds6

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

3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 130302811) has the molecular formula C20H23FN4O2S and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID130302811
Molecular FormulaC20H23FN4O2S
Molecular Weight402.50 g/mol
Exact Mass402.15
IUPAC Name3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cccnc2n1C/C(F)=C/CN
InChIInChI=1S/C20H23FN4O2S/c1-14-19(15-6-4-7-17(12-15)28(26,27)24(2)3)18-8-5-11-23-20(18)25(14)13-16(21)9-10-22/h4-9,11-12H,10,13,22H2,1-3H3/b16-9-
InChIKeyCFXHPCRZYKWUPK-SXGWCWSVSA-N
XLogP3.07
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide (CID 130302811) is 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide is Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cccnc2n1C/C(F)=C/CN.
What is the InChIKey of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is CFXHPCRZYKWUPK-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H23FN4O2S/c1-14-19(15-6-4-7-17(12-15)28(26,27)24(2)3)18-8-5-11-23-20(18)25(14)13-16(21)9-10-22/h4-9,11-12H,10,13,22H2,1-3H3/b16-9-.
What are the key properties of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide?
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 402.50 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 130302811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).