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

C21H24FN3O2S — CID 130302638

IUPAC4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCc1c(-c2ccc(S(=O)(=O)N(C)C)cc2)c2ccccc2n1C/C(F)=C/CN
InChIInChI=1S/C21H24FN3O2S/c1-15-21(16-8-10-18(11-9-16)28(26,27)24(2)3)19-6-4-5-7-20(19)25(15)14-17(22)12-13-23/h4-12H,13-14,23H2,1-3H3/b17-12-
InChIKeySVIHWIJPHXHIBN-ATVHPVEESA-N
MW401.51 g/mol
LogP3.68
Rot. Bonds6

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

4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 130302638) has the molecular formula C21H24FN3O2S and a molecular weight of 401.51 g/mol. Its IUPAC name is 4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID130302638
Molecular FormulaC21H24FN3O2S
Molecular Weight401.51 g/mol
Exact Mass401.16
IUPAC Name4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCc1c(-c2ccc(S(=O)(=O)N(C)C)cc2)c2ccccc2n1C/C(F)=C/CN
InChIInChI=1S/C21H24FN3O2S/c1-15-21(16-8-10-18(11-9-16)28(26,27)24(2)3)19-6-4-5-7-20(19)25(15)14-17(22)12-13-23/h4-12H,13-14,23H2,1-3H3/b17-12-
InChIKeySVIHWIJPHXHIBN-ATVHPVEESA-N
XLogP3.68
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide (CID 130302638) is 4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide is Cc1c(-c2ccc(S(=O)(=O)N(C)C)cc2)c2ccccc2n1C/C(F)=C/CN.
What is the InChIKey of 4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is SVIHWIJPHXHIBN-ATVHPVEESA-N. The full InChI is InChI=1S/C21H24FN3O2S/c1-15-21(16-8-10-18(11-9-16)28(26,27)24(2)3)19-6-4-5-7-20(19)25(15)14-17(22)12-13-23/h4-12H,13-14,23H2,1-3H3/b17-12-.
What are the key properties of 4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide?
4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 401.51 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 130302638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).