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

C23H30ClFN4O4S2 — CID 155166138

IUPAC1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-5-sulfonamide;hydrochloride
SMILESCc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(S(=O)(=O)N(C)C)ccc2n1C/C(F)=C/CN.Cl
InChIInChI=1S/C23H29FN4O4S2.ClH/c1-16-23(17-7-6-8-19(13-17)33(29,30)26(2)3)21-14-20(34(31,32)27(4)5)9-10-22(21)28(16)15-18(24)11-12-25;/h6-11,13-14H,12,15,25H2,1-5H3;1H/b18-11-;
InChIKeyKOCGEAJNWMTZRM-VVTVMFAVSA-N
MW545.10 g/mol
LogP3.35
Rot. Bonds8

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

1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-5-sulfonamide;hydrochloride (PubChem CID 155166138) has the molecular formula C23H30ClFN4O4S2 and a molecular weight of 545.10 g/mol. Its IUPAC name is 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-5-sulfonamide;hydrochloride.

Molecular Properties

Compound Name1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-5-sulfonamide;hydrochloride
PubChem CID155166138
Molecular FormulaC23H30ClFN4O4S2
Molecular Weight545.10 g/mol
Exact Mass544.14
IUPAC Name1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-5-sulfonamide;hydrochloride
SMILESCc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(S(=O)(=O)N(C)C)ccc2n1C/C(F)=C/CN.Cl
InChIInChI=1S/C23H29FN4O4S2.ClH/c1-16-23(17-7-6-8-19(13-17)33(29,30)26(2)3)21-14-20(34(31,32)27(4)5)9-10-22(21)28(16)15-18(24)11-12-25;/h6-11,13-14H,12,15,25H2,1-5H3;1H/b18-11-;
InChIKeyKOCGEAJNWMTZRM-VVTVMFAVSA-N
XLogP3.35
TPSA105.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.10
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-N,N,2-trimethylindole-5-sulfonamide;hydrochloride?
The IUPAC name of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-5-sulfonamide;hydrochloride (CID 155166138) is 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-5-sulfonamide;hydrochloride.
What is the SMILES notation for 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-5-sulfonamide;hydrochloride?
The canonical SMILES for 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-5-sulfonamide;hydrochloride is Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(S(=O)(=O)N(C)C)ccc2n1C/C(F)=C/CN.Cl.
What is the InChIKey of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-5-sulfonamide;hydrochloride?
The InChIKey is KOCGEAJNWMTZRM-VVTVMFAVSA-N. The full InChI is InChI=1S/C23H29FN4O4S2.ClH/c1-16-23(17-7-6-8-19(13-17)33(29,30)26(2)3)21-14-20(34(31,32)27(4)5)9-10-22(21)28(16)15-18(24)11-12-25;/h6-11,13-14H,12,15,25H2,1-5H3;1H/b18-11-;.
What are the key properties of 1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-5-sulfonamide;hydrochloride?
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-5-sulfonamide;hydrochloride has a molecular weight of 545.10 g/mol, XLogP of 3.35, 8 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]-N,N,2-trimethylindole-5-sulfonamide;hydrochloride is sourced from PubChem (CID 155166138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).