3-[1-(4-amino-2-fluorobut-2-enyl)-2-methyl-5-(2H-tetrazol-5-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide

C22H24FN7O2S — CID 137459856

IUPAC3-[1-(4-amino-2-fluorobut-2-enyl)-2-methyl-5-(2H-tetrazol-5-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(-c3nn[nH]n3)ccc2n1CC(F)=CCN
InChIInChI=1S/C22H24FN7O2S/c1-14-21(15-5-4-6-18(11-15)33(31,32)29(2)3)19-12-16(22-25-27-28-26-22)7-8-20(19)30(14)13-17(23)9-10-24/h4-9,11-12H,10,13,24H2,1-3H3,(H,25,26,27,28)
InChIKeyHFXSXVBYINJBIZ-UHFFFAOYSA-N
MW469.55 g/mol
LogP2.86
Rot. Bonds7

About 3-[1-(4-amino-2-fluorobut-2-enyl)-2-methyl-5-(2H-tetrazol-5-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide

3-[1-(4-amino-2-fluorobut-2-enyl)-2-methyl-5-(2H-tetrazol-5-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 137459856) has the molecular formula C22H24FN7O2S and a molecular weight of 469.55 g/mol. Its IUPAC name is 3-[1-(4-amino-2-fluorobut-2-enyl)-2-methyl-5-(2H-tetrazol-5-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[1-(4-amino-2-fluorobut-2-enyl)-2-methyl-5-(2H-tetrazol-5-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID137459856
Molecular FormulaC22H24FN7O2S
Molecular Weight469.55 g/mol
Exact Mass469.17
IUPAC Name3-[1-(4-amino-2-fluorobut-2-enyl)-2-methyl-5-(2H-tetrazol-5-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(-c3nn[nH]n3)ccc2n1CC(F)=CCN
InChIInChI=1S/C22H24FN7O2S/c1-14-21(15-5-4-6-18(11-15)33(31,32)29(2)3)19-12-16(22-25-27-28-26-22)7-8-20(19)30(14)13-17(23)9-10-24/h4-9,11-12H,10,13,24H2,1-3H3,(H,25,26,27,28)
InChIKeyHFXSXVBYINJBIZ-UHFFFAOYSA-N
XLogP2.86
TPSA122.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(Z)-4-[3-[3-(dimethylsulfamoyl)phenyl]-2-methyl-5-(2H-tetrazol-5-yl)indol-1-yl]-3-fluorobut-2-enyl]azanium
CID 145350138
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-N,N,2-trimethylindole-5-sulfonamide;hydrochloride
CID 155166138
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-amino-2-fluorobut-2-enyl]-5-cyano-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 130302581
3-[1-(4-amino-2-fluorobut-2-enyl)-2-methylpyrrolo[2,3-c]pyridin-3-yl]-N,N-dimethylbenzenesulfonamide
CID 137459873
methyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate
CID 130341102
3-[1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-5-methoxy-2-methylindol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 130340942
ethyl 1-[(Z)-4-(chloroamino)-2-fluorobut-2-enyl]-3-[3-(dimethylsulfamoyl)phenyl]-2-methylindole-5-carboxylate
CID 130340745
(Z)-4-[3-(2,6-dimethyl-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]-3-fluorobut-2-en-1-amine
CID 130302706
1-[(Z)-4-amino-2-fluorobut-2-enyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid
CID 130302751
6-[1-[(Z)-4-amino-2-fluorobut-2-enyl]-5-chloro-2-methylindol-3-yl]-N,N-dimethylpyridine-2-sulfonamide
CID 130302730
1-(4-amino-2-fluorobut-2-enyl)-3-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylindole-5-carboxylic acid
CID 137459736

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-amino-2-fluorobut-2-enyl)-2-methyl-5-(2H-tetrazol-5-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[1-(4-amino-2-fluorobut-2-enyl)-2-methyl-5-(2H-tetrazol-5-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide (CID 137459856) is 3-[1-(4-amino-2-fluorobut-2-enyl)-2-methyl-5-(2H-tetrazol-5-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[1-(4-amino-2-fluorobut-2-enyl)-2-methyl-5-(2H-tetrazol-5-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[1-(4-amino-2-fluorobut-2-enyl)-2-methyl-5-(2H-tetrazol-5-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide is Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(-c3nn[nH]n3)ccc2n1CC(F)=CCN.
What is the InChIKey of 3-[1-(4-amino-2-fluorobut-2-enyl)-2-methyl-5-(2H-tetrazol-5-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is HFXSXVBYINJBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O2S/c1-14-21(15-5-4-6-18(11-15)33(31,32)29(2)3)19-12-16(22-25-27-28-26-22)7-8-20(19)30(14)13-17(23)9-10-24/h4-9,11-12H,10,13,24H2,1-3H3,(H,25,26,27,28).
What are the key properties of 3-[1-(4-amino-2-fluorobut-2-enyl)-2-methyl-5-(2H-tetrazol-5-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide?
3-[1-(4-amino-2-fluorobut-2-enyl)-2-methyl-5-(2H-tetrazol-5-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 469.55 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-amino-2-fluorobut-2-enyl)-2-methyl-5-(2H-tetrazol-5-yl)indol-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 137459856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).