N-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-(2-oxocyclohexylidene)methyl]amino]benzenesulfonamide

C19H22N4O3S — CID 1104819

IUPACN-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-(2-oxocyclohexylidene)methyl]amino]benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(N/C=C3/CCCCC3=O)cc2)n1
InChIInChI=1S/C19H22N4O3S/c1-13-11-14(2)22-19(21-13)23-27(25,26)17-9-7-16(8-10-17)20-12-15-5-3-4-6-18(15)24/h7-12,20H,3-6H2,1-2H3,(H,21,22,23)/b15-12-
InChIKeyJXXSVKXKKLVTJG-QINSGFPZSA-N
MW386.48 g/mol
LogP3.33
Rot. Bonds5

About N-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-(2-oxocyclohexylidene)methyl]amino]benzenesulfonamide

N-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-(2-oxocyclohexylidene)methyl]amino]benzenesulfonamide (PubChem CID 1104819) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is N-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-(2-oxocyclohexylidene)methyl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-(2-oxocyclohexylidene)methyl]amino]benzenesulfonamide
PubChem CID1104819
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC NameN-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-(2-oxocyclohexylidene)methyl]amino]benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(N/C=C3/CCCCC3=O)cc2)n1
InChIInChI=1S/C19H22N4O3S/c1-13-11-14(2)22-19(21-13)23-27(25,26)17-9-7-16(8-10-17)20-12-15-5-3-4-6-18(15)24/h7-12,20H,3-6H2,1-2H3,(H,21,22,23)/b15-12-
InChIKeyJXXSVKXKKLVTJG-QINSGFPZSA-N
XLogP3.33
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-(2-oxocyclohexylidene)methyl]amino]benzenesulfonamide with MolForge

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Related Compounds

2-[[4-[(2-oxocyclohexylidene)methylamino]anilino]methylidene]cyclohexan-1-one
CID 3847923
4-(cyanomethyl)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 79186466
N-(4,6-dimethylpyrimidin-2-yl)-4-methoxybenzenesulfonamide
CID 717519
4-butyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzenesulfonamide
CID 19683735
4-(diethylphosphorylamino)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 134111248
4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoic acid
CID 1106551
N-(4,6-dimethylpyrimidin-2-yl)-4-[[7-[8-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]methylidene]-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]benzenesulfonamide
CID 6801577
1-N,2-N-bis[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzene-1,2-dicarboxamide
CID 4549702
4-(butylsulfonylamino)-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 19683751
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]hexanamide
CID 4180072
5-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-5-oxopentanoic acid
CID 2813400
N-[(2-amino-6-methylpyrimidin-4-yl)methyl]-4-[[(E)-(2-oxooxolan-3-ylidene)methyl]amino]benzenesulfonamide
CID 54592310

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-(2-oxocyclohexylidene)methyl]amino]benzenesulfonamide?
The IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-(2-oxocyclohexylidene)methyl]amino]benzenesulfonamide (CID 1104819) is N-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-(2-oxocyclohexylidene)methyl]amino]benzenesulfonamide.
What is the SMILES notation for N-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-(2-oxocyclohexylidene)methyl]amino]benzenesulfonamide?
The canonical SMILES for N-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-(2-oxocyclohexylidene)methyl]amino]benzenesulfonamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(N/C=C3/CCCCC3=O)cc2)n1.
What is the InChIKey of N-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-(2-oxocyclohexylidene)methyl]amino]benzenesulfonamide?
The InChIKey is JXXSVKXKKLVTJG-QINSGFPZSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-13-11-14(2)22-19(21-13)23-27(25,26)17-9-7-16(8-10-17)20-12-15-5-3-4-6-18(15)24/h7-12,20H,3-6H2,1-2H3,(H,21,22,23)/b15-12-.
What are the key properties of N-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-(2-oxocyclohexylidene)methyl]amino]benzenesulfonamide?
N-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-(2-oxocyclohexylidene)methyl]amino]benzenesulfonamide has a molecular weight of 386.48 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethylpyrimidin-2-yl)-4-[[(Z)-(2-oxocyclohexylidene)methyl]amino]benzenesulfonamide is sourced from PubChem (CID 1104819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).