4-[[4-[4-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzamide

C23H19ClN4O3S — CID 71056045

IUPAC4-[[4-[4-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)C4C=CC(Cl)=CC4)cc3)n2)cc1
InChIInChI=1S/C23H19ClN4O3S/c24-17-5-11-20(12-6-17)32(30,31)19-9-3-15(4-10-19)21-13-14-26-23(28-21)27-18-7-1-16(2-8-18)22(25)29/h1-11,13-14,20H,12H2,(H2,25,29)(H,26,27,28)
InChIKeyVPYKJDKYGWWWTO-UHFFFAOYSA-N
MW466.95 g/mol
LogP4.21
Rot. Bonds6

About 4-[[4-[4-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzamide

4-[[4-[4-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzamide (PubChem CID 71056045) has the molecular formula C23H19ClN4O3S and a molecular weight of 466.95 g/mol. Its IUPAC name is 4-[[4-[4-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[4-[4-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzamide
PubChem CID71056045
Molecular FormulaC23H19ClN4O3S
Molecular Weight466.95 g/mol
Exact Mass466.09
IUPAC Name4-[[4-[4-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzamide
SMILESNC(=O)c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)C4C=CC(Cl)=CC4)cc3)n2)cc1
InChIInChI=1S/C23H19ClN4O3S/c24-17-5-11-20(12-6-17)32(30,31)19-9-3-15(4-10-19)21-13-14-26-23(28-21)27-18-7-1-16(2-8-18)22(25)29/h1-11,13-14,20H,12H2,(H2,25,29)(H,26,27,28)
InChIKeyVPYKJDKYGWWWTO-UHFFFAOYSA-N
XLogP4.21
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.95
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[4-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzamide with MolForge

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Related Compounds

4-[(4-pyridin-4-ylpyrimidin-2-yl)amino]benzamide
CID 69235477
3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzamide
CID 59588181
4-[[4-(4-pyrrol-1-ylphenyl)pyrimidin-2-yl]amino]benzamide
CID 58599454
4-[[4-[4-(4,5-dihydroimidazol-1-yl)phenyl]pyrimidin-2-yl]amino]benzamide
CID 142946370
4-[[4-[4-(benzenesulfonyl)phenyl]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
CID 58716809
N-(4-chlorophenyl)-4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzamide
CID 58716978
piperazin-1-yl-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 58716570
4-[[4-(4-butylsulfanylphenyl)pyrimidin-2-yl]amino]benzamide
CID 142145636
methyl 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoate
CID 68901316
1-[4-[4-[[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58716646
4-[2-[4-(1-methylimidazol-2-yl)sulfonylanilino]pyrimidin-4-yl]phenol
CID 135427983
(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane
CID 142946360

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-[[4-[4-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzamide (CID 71056045) is 4-[[4-[4-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[4-[4-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-[[4-[4-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzamide is NC(=O)c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)C4C=CC(Cl)=CC4)cc3)n2)cc1.
What is the InChIKey of 4-[[4-[4-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzamide?
The InChIKey is VPYKJDKYGWWWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3S/c24-17-5-11-20(12-6-17)32(30,31)19-9-3-15(4-10-19)21-13-14-26-23(28-21)27-18-7-1-16(2-8-18)22(25)29/h1-11,13-14,20H,12H2,(H2,25,29)(H,26,27,28).
What are the key properties of 4-[[4-[4-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzamide?
4-[[4-[4-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzamide has a molecular weight of 466.95 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(4-chlorocyclohexa-2,4-dien-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 71056045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).