2-chloro-4-cyano-N-methyl-N-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]benzenesulfonamide

C21H21ClN6O2S — CID 24757954

IUPAC2-chloro-4-cyano-N-methyl-N-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]benzenesulfonamide
SMILESCN1CCN(c2nc(N(C)S(=O)(=O)c3ccc(C#N)cc3Cl)c3ccccc3n2)CC1
InChIInChI=1S/C21H21ClN6O2S/c1-26-9-11-28(12-10-26)21-24-18-6-4-3-5-16(18)20(25-21)27(2)31(29,30)19-8-7-15(14-23)13-17(19)22/h3-8,13H,9-12H2,1-2H3
InChIKeyIXUAWKRIPSKPRH-UHFFFAOYSA-N
MW456.96 g/mol
LogP2.73
Rot. Bonds4

About 2-chloro-4-cyano-N-methyl-N-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]benzenesulfonamide

2-chloro-4-cyano-N-methyl-N-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]benzenesulfonamide (PubChem CID 24757954) has the molecular formula C21H21ClN6O2S and a molecular weight of 456.96 g/mol. Its IUPAC name is 2-chloro-4-cyano-N-methyl-N-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-cyano-N-methyl-N-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]benzenesulfonamide
PubChem CID24757954
Molecular FormulaC21H21ClN6O2S
Molecular Weight456.96 g/mol
Exact Mass456.11
IUPAC Name2-chloro-4-cyano-N-methyl-N-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]benzenesulfonamide
SMILESCN1CCN(c2nc(N(C)S(=O)(=O)c3ccc(C#N)cc3Cl)c3ccccc3n2)CC1
InChIInChI=1S/C21H21ClN6O2S/c1-26-9-11-28(12-10-26)21-24-18-6-4-3-5-16(18)20(25-21)27(2)31(29,30)19-8-7-15(14-23)13-17(19)22/h3-8,13H,9-12H2,1-2H3
InChIKeyIXUAWKRIPSKPRH-UHFFFAOYSA-N
XLogP2.73
TPSA93.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-cyano-N-methyl-N-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-4-cyano-N-methyl-N-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]benzenesulfonamide (CID 24757954) is 2-chloro-4-cyano-N-methyl-N-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-cyano-N-methyl-N-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]benzenesulfonamide?
The canonical SMILES for 2-chloro-4-cyano-N-methyl-N-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]benzenesulfonamide is CN1CCN(c2nc(N(C)S(=O)(=O)c3ccc(C#N)cc3Cl)c3ccccc3n2)CC1.
What is the InChIKey of 2-chloro-4-cyano-N-methyl-N-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]benzenesulfonamide?
The InChIKey is IXUAWKRIPSKPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O2S/c1-26-9-11-28(12-10-26)21-24-18-6-4-3-5-16(18)20(25-21)27(2)31(29,30)19-8-7-15(14-23)13-17(19)22/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 2-chloro-4-cyano-N-methyl-N-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]benzenesulfonamide?
2-chloro-4-cyano-N-methyl-N-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]benzenesulfonamide has a molecular weight of 456.96 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-cyano-N-methyl-N-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]benzenesulfonamide is sourced from PubChem (CID 24757954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).