3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyano-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride

C22H24ClFN4O2S — CID 130302581

IUPAC3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyano-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
SMILESCc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(C#N)ccc2n1C/C(F)=C/CN.Cl
InChIInChI=1S/C22H23FN4O2S.ClH/c1-15-22(17-5-4-6-19(12-17)30(28,29)26(2)3)20-11-16(13-25)7-8-21(20)27(15)14-18(23)9-10-24;/h4-9,11-12H,10,14,24H2,1-3H3;1H/b18-9-;
InChIKeyZSWHFMPRAMSXPZ-NAIZSXBXSA-N
MW462.98 g/mol
LogP3.97
Rot. Bonds6

About 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyano-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride

3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyano-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride (PubChem CID 130302581) has the molecular formula C22H24ClFN4O2S and a molecular weight of 462.98 g/mol. Its IUPAC name is 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyano-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyano-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
PubChem CID130302581
Molecular FormulaC22H24ClFN4O2S
Molecular Weight462.98 g/mol
Exact Mass462.13
IUPAC Name3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyano-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
SMILESCc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(C#N)ccc2n1C/C(F)=C/CN.Cl
InChIInChI=1S/C22H23FN4O2S.ClH/c1-15-22(17-5-4-6-19(12-17)30(28,29)26(2)3)20-11-16(13-25)7-8-21(20)27(15)14-18(23)9-10-24;/h4-9,11-12H,10,14,24H2,1-3H3;1H/b18-9-;
InChIKeyZSWHFMPRAMSXPZ-NAIZSXBXSA-N
XLogP3.97
TPSA92.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-5-sulfonamide;hydrochloride
CID 155166138
3-[1-(4-amino-2-fluorobut-2-enyl)-2-methylpyrrolo[2,3-c]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
CID 137459873
3-[1-(4-amino-2-fluorobut-2-enyl)-2-methyl-5-(2H-tetrazol-5-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 137459856
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-2-methyl-5-(1,2,4-oxadiazol-3-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 130302689
3-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 130340942
methyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate
CID 130341102
ethyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate
CID 130340745
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-chloro-5-methylpyrazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 135318945
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-cyanobenzimidazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 171773874
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid
CID 130302751
1-(4-amino-2-fluorobut-2-enyl)-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid
CID 137459736
5-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-6-chloro-2-methylindol-3-yl]-N,N-dimethylpyridine-3-sulfonamide;dihydrochloride
CID 130302613

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyano-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
The IUPAC name of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyano-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride (CID 130302581) is 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyano-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyano-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyano-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride is Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(C#N)ccc2n1C/C(F)=C/CN.Cl.
What is the InChIKey of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyano-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
The InChIKey is ZSWHFMPRAMSXPZ-NAIZSXBXSA-N. The full InChI is InChI=1S/C22H23FN4O2S.ClH/c1-15-22(17-5-4-6-19(12-17)30(28,29)26(2)3)20-11-16(13-25)7-8-21(20)27(15)14-18(23)9-10-24;/h4-9,11-12H,10,14,24H2,1-3H3;1H/b18-9-;.
What are the key properties of 3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyano-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride?
3-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-cyano-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride has a molecular weight of 462.98 g/mol, XLogP of 3.97, 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]-5-cyano-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 130302581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).