1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[3-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-sulfonamide

C24H31FN4O4S2 — CID 130335927

IUPAC1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[3-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-sulfonamide
SMILESCc1c(Cc2cccc(S(=O)(=O)N(C)C)c2)c2cc(S(=O)(=O)N(C)C)ccc2n1C/C(F)=C/CN
InChIInChI=1S/C24H31FN4O4S2/c1-17-22(14-18-7-6-8-20(13-18)34(30,31)27(2)3)23-15-21(35(32,33)28(4)5)9-10-24(23)29(17)16-19(25)11-12-26/h6-11,13,15H,12,14,16,26H2,1-5H3/b19-11-
InChIKeyGREZYWHAPQLZSP-ODLFYWEKSA-N
MW522.67 g/mol
LogP2.85
Rot. Bonds9

About 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[3-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-sulfonamide

1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[3-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-sulfonamide (PubChem CID 130335927) has the molecular formula C24H31FN4O4S2 and a molecular weight of 522.67 g/mol. Its IUPAC name is 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[3-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-sulfonamide.

Molecular Properties

Compound Name1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[3-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-sulfonamide
PubChem CID130335927
Molecular FormulaC24H31FN4O4S2
Molecular Weight522.67 g/mol
Exact Mass522.18
IUPAC Name1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[3-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-sulfonamide
SMILESCc1c(Cc2cccc(S(=O)(=O)N(C)C)c2)c2cc(S(=O)(=O)N(C)C)ccc2n1C/C(F)=C/CN
InChIInChI=1S/C24H31FN4O4S2/c1-17-22(14-18-7-6-8-20(13-18)34(30,31)27(2)3)23-15-21(35(32,33)28(4)5)9-10-24(23)29(17)16-19(25)11-12-26/h6-11,13,15H,12,14,16,26H2,1-5H3/b19-11-
InChIKeyGREZYWHAPQLZSP-ODLFYWEKSA-N
XLogP2.85
TPSA105.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[3-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-sulfonamide?
The IUPAC name of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[3-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-sulfonamide (CID 130335927) is 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[3-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-sulfonamide.
What is the SMILES notation for 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[3-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-sulfonamide?
The canonical SMILES for 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[3-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-sulfonamide is Cc1c(Cc2cccc(S(=O)(=O)N(C)C)c2)c2cc(S(=O)(=O)N(C)C)ccc2n1C/C(F)=C/CN.
What is the InChIKey of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[3-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-sulfonamide?
The InChIKey is GREZYWHAPQLZSP-ODLFYWEKSA-N. The full InChI is InChI=1S/C24H31FN4O4S2/c1-17-22(14-18-7-6-8-20(13-18)34(30,31)27(2)3)23-15-21(35(32,33)28(4)5)9-10-24(23)29(17)16-19(25)11-12-26/h6-11,13,15H,12,14,16,26H2,1-5H3/b19-11-.
What are the key properties of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[3-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-sulfonamide?
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[3-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-sulfonamide has a molecular weight of 522.67 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[[3-(dimethylsulfamoyl)phenyl]methyl]-N,N,2-trimethylindole-5-sulfonamide is sourced from PubChem (CID 130335927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).