4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide

C23H24FN5O2S — CID 59534714

IUPAC4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCC(Nc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)CC1
InChIInChI=1S/C23H24FN5O2S/c1-28(2)32(30,31)29-9-6-20(7-10-29)27-23-13-18(12-17-5-8-26-15-21(17)23)16-3-4-22(24)19(11-16)14-25/h3-5,8,11-13,15,20,27H,6-7,9-10H2,1-2H3
InChIKeyIDONRAHZVYGECO-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.60
Rot. Bonds5

About 4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide

4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide (PubChem CID 59534714) has the molecular formula C23H24FN5O2S and a molecular weight of 453.54 g/mol. Its IUPAC name is 4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide
PubChem CID59534714
Molecular FormulaC23H24FN5O2S
Molecular Weight453.54 g/mol
Exact Mass453.16
IUPAC Name4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCC(Nc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)CC1
InChIInChI=1S/C23H24FN5O2S/c1-28(2)32(30,31)29-9-6-20(7-10-29)27-23-13-18(12-17-5-8-26-15-21(17)23)16-3-4-22(24)19(11-16)14-25/h3-5,8,11-13,15,20,27H,6-7,9-10H2,1-2H3
InChIKeyIDONRAHZVYGECO-UHFFFAOYSA-N
XLogP3.60
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide?
The IUPAC name of 4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide (CID 59534714) is 4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide.
What is the SMILES notation for 4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide?
The canonical SMILES for 4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide is CN(C)S(=O)(=O)N1CCC(Nc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)CC1.
What is the InChIKey of 4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide?
The InChIKey is IDONRAHZVYGECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2S/c1-28(2)32(30,31)29-9-6-20(7-10-29)27-23-13-18(12-17-5-8-26-15-21(17)23)16-3-4-22(24)19(11-16)14-25/h3-5,8,11-13,15,20,27H,6-7,9-10H2,1-2H3.
What are the key properties of 4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide?
4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide has a molecular weight of 453.54 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide is sourced from PubChem (CID 59534714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).