2-bromo-N-[4-cyano-1-(2-cyanoethyl)pyrazol-5-yl]-5-(dimethylamino)benzenesulfonamide

C15H15BrN6O2S — CID 86807343

IUPAC2-bromo-N-[4-cyano-1-(2-cyanoethyl)pyrazol-5-yl]-5-(dimethylamino)benzenesulfonamide
SMILESCN(C)c1ccc(Br)c(S(=O)(=O)Nc2c(C#N)cnn2CCC#N)c1
InChIInChI=1S/C15H15BrN6O2S/c1-21(2)12-4-5-13(16)14(8-12)25(23,24)20-15-11(9-18)10-19-22(15)7-3-6-17/h4-5,8,10,20H,3,7H2,1-2H3
InChIKeyCOADSJOSFQPTOS-UHFFFAOYSA-N
MW423.30 g/mol
LogP2.30
Rot. Bonds6

About 2-bromo-N-[4-cyano-1-(2-cyanoethyl)pyrazol-5-yl]-5-(dimethylamino)benzenesulfonamide

2-bromo-N-[4-cyano-1-(2-cyanoethyl)pyrazol-5-yl]-5-(dimethylamino)benzenesulfonamide (PubChem CID 86807343) has the molecular formula C15H15BrN6O2S and a molecular weight of 423.30 g/mol. Its IUPAC name is 2-bromo-N-[4-cyano-1-(2-cyanoethyl)pyrazol-5-yl]-5-(dimethylamino)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[4-cyano-1-(2-cyanoethyl)pyrazol-5-yl]-5-(dimethylamino)benzenesulfonamide
PubChem CID86807343
Molecular FormulaC15H15BrN6O2S
Molecular Weight423.30 g/mol
Exact Mass422.02
IUPAC Name2-bromo-N-[4-cyano-1-(2-cyanoethyl)pyrazol-5-yl]-5-(dimethylamino)benzenesulfonamide
SMILESCN(C)c1ccc(Br)c(S(=O)(=O)Nc2c(C#N)cnn2CCC#N)c1
InChIInChI=1S/C15H15BrN6O2S/c1-21(2)12-4-5-13(16)14(8-12)25(23,24)20-15-11(9-18)10-19-22(15)7-3-6-17/h4-5,8,10,20H,3,7H2,1-2H3
InChIKeyCOADSJOSFQPTOS-UHFFFAOYSA-N
XLogP2.30
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-cyano-1-(2-cyanoethyl)pyrazol-5-yl]-5-(dimethylamino)benzenesulfonamide?
The IUPAC name of 2-bromo-N-[4-cyano-1-(2-cyanoethyl)pyrazol-5-yl]-5-(dimethylamino)benzenesulfonamide (CID 86807343) is 2-bromo-N-[4-cyano-1-(2-cyanoethyl)pyrazol-5-yl]-5-(dimethylamino)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[4-cyano-1-(2-cyanoethyl)pyrazol-5-yl]-5-(dimethylamino)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[4-cyano-1-(2-cyanoethyl)pyrazol-5-yl]-5-(dimethylamino)benzenesulfonamide is CN(C)c1ccc(Br)c(S(=O)(=O)Nc2c(C#N)cnn2CCC#N)c1.
What is the InChIKey of 2-bromo-N-[4-cyano-1-(2-cyanoethyl)pyrazol-5-yl]-5-(dimethylamino)benzenesulfonamide?
The InChIKey is COADSJOSFQPTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN6O2S/c1-21(2)12-4-5-13(16)14(8-12)25(23,24)20-15-11(9-18)10-19-22(15)7-3-6-17/h4-5,8,10,20H,3,7H2,1-2H3.
What are the key properties of 2-bromo-N-[4-cyano-1-(2-cyanoethyl)pyrazol-5-yl]-5-(dimethylamino)benzenesulfonamide?
2-bromo-N-[4-cyano-1-(2-cyanoethyl)pyrazol-5-yl]-5-(dimethylamino)benzenesulfonamide has a molecular weight of 423.30 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-cyano-1-(2-cyanoethyl)pyrazol-5-yl]-5-(dimethylamino)benzenesulfonamide is sourced from PubChem (CID 86807343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).