N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-ethoxybenzenesulfonamide

C23H21N5O3S — CID 108784025

IUPACN-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2c(C#N)cnn2-c2cc(C)c3cccc(C)c3n2)cc1
InChIInChI=1S/C23H21N5O3S/c1-4-31-18-8-10-19(11-9-18)32(29,30)27-23-17(13-24)14-25-28(23)21-12-16(3)20-7-5-6-15(2)22(20)26-21/h5-12,14,27H,4H2,1-3H3
InChIKeyKLYLHSVBOWCQFI-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.11
Rot. Bonds6

About N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-ethoxybenzenesulfonamide

N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-ethoxybenzenesulfonamide (PubChem CID 108784025) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-ethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-ethoxybenzenesulfonamide
PubChem CID108784025
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC NameN-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)Nc2c(C#N)cnn2-c2cc(C)c3cccc(C)c3n2)cc1
InChIInChI=1S/C23H21N5O3S/c1-4-31-18-8-10-19(11-9-18)32(29,30)27-23-17(13-24)14-25-28(23)21-12-16(3)20-7-5-6-15(2)22(20)26-21/h5-12,14,27H,4H2,1-3H3
InChIKeyKLYLHSVBOWCQFI-UHFFFAOYSA-N
XLogP4.11
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-cyano-1-(4-methylquinolin-2-yl)pyrazol-5-yl]-4-ethoxybenzenesulfonamide
CID 108784037
N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-2,4-dimethylbenzenesulfonamide
CID 108784022
N-[4-[[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]sulfamoyl]phenyl]acetamide
CID 108784040
N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenoxy)butanamide
CID 108769476
4-chloro-N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-3-nitrobenzenesulfonamide
CID 108784044
2-(4-acetamidophenyl)-N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]acetamide
CID 108747345
1-(4,8-dimethylquinolin-2-yl)-5-[(6-phenylpyrimidin-4-yl)amino]pyrazole-4-carbonitrile
CID 108779201
ethyl 5-[(4-fluorophenyl)sulfonylamino]-1-(8-methoxy-4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108783937
N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-6-fluoro-2-methylquinoline-4-carboxamide
CID 108802597
2-chloroethyl N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]carbamate
CID 108747474
N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108747495
N-[4-cyano-1-(4,6,8-trimethylquinolin-2-yl)pyrazol-5-yl]-4-(4-methoxyphenyl)-4-oxobutanamide
CID 108746806

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-ethoxybenzenesulfonamide?
The IUPAC name of N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-ethoxybenzenesulfonamide (CID 108784025) is N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-ethoxybenzenesulfonamide.
What is the SMILES notation for N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-ethoxybenzenesulfonamide?
The canonical SMILES for N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-ethoxybenzenesulfonamide is CCOc1ccc(S(=O)(=O)Nc2c(C#N)cnn2-c2cc(C)c3cccc(C)c3n2)cc1.
What is the InChIKey of N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-ethoxybenzenesulfonamide?
The InChIKey is KLYLHSVBOWCQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-4-31-18-8-10-19(11-9-18)32(29,30)27-23-17(13-24)14-25-28(23)21-12-16(3)20-7-5-6-15(2)22(20)26-21/h5-12,14,27H,4H2,1-3H3.
What are the key properties of N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-ethoxybenzenesulfonamide?
N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-ethoxybenzenesulfonamide has a molecular weight of 447.52 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-1-(4,8-dimethylquinolin-2-yl)pyrazol-5-yl]-4-ethoxybenzenesulfonamide is sourced from PubChem (CID 108784025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).