2-[[2-[4-(4-acetylphenyl)-2-methoxy-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

C28H28ClN5O4S — CID 25161056

IUPAC2-[[2-[4-(4-acetylphenyl)-2-methoxy-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCOc1cc(-c2ccc(C(C)=O)cc2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1
InChIInChI=1S/C28H28ClN5O4S/c1-17-14-24(25(38-5)15-21(17)20-12-10-19(11-13-20)18(2)35)32-28-30-16-22(29)27(33-28)31-23-8-6-7-9-26(23)39(36,37)34(3)4/h6-16H,1-5H3,(H2,30,31,32,33)
InChIKeyQISYBVCKXRIIFF-UHFFFAOYSA-N
MW566.08 g/mol
LogP6.05
Rot. Bonds9

About 2-[[2-[4-(4-acetylphenyl)-2-methoxy-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide

2-[[2-[4-(4-acetylphenyl)-2-methoxy-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 25161056) has the molecular formula C28H28ClN5O4S and a molecular weight of 566.08 g/mol. Its IUPAC name is 2-[[2-[4-(4-acetylphenyl)-2-methoxy-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[2-[4-(4-acetylphenyl)-2-methoxy-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID25161056
Molecular FormulaC28H28ClN5O4S
Molecular Weight566.08 g/mol
Exact Mass565.16
IUPAC Name2-[[2-[4-(4-acetylphenyl)-2-methoxy-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCOc1cc(-c2ccc(C(C)=O)cc2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1
InChIInChI=1S/C28H28ClN5O4S/c1-17-14-24(25(38-5)15-21(17)20-12-10-19(11-13-20)18(2)35)32-28-30-16-22(29)27(33-28)31-23-8-6-7-9-26(23)39(36,37)34(3)4/h6-16H,1-5H3,(H2,30,31,32,33)
InChIKeyQISYBVCKXRIIFF-UHFFFAOYSA-N
XLogP6.05
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.08
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(4-acetylphenyl)-2-methoxy-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-[[2-[4-(4-acetylphenyl)-2-methoxy-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 25161056) is 2-[[2-[4-(4-acetylphenyl)-2-methoxy-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-[[2-[4-(4-acetylphenyl)-2-methoxy-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-[[2-[4-(4-acetylphenyl)-2-methoxy-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is COc1cc(-c2ccc(C(C)=O)cc2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)N(C)C)n1.
What is the InChIKey of 2-[[2-[4-(4-acetylphenyl)-2-methoxy-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is QISYBVCKXRIIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O4S/c1-17-14-24(25(38-5)15-21(17)20-12-10-19(11-13-20)18(2)35)32-28-30-16-22(29)27(33-28)31-23-8-6-7-9-26(23)39(36,37)34(3)4/h6-16H,1-5H3,(H2,30,31,32,33).
What are the key properties of 2-[[2-[4-(4-acetylphenyl)-2-methoxy-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide?
2-[[2-[4-(4-acetylphenyl)-2-methoxy-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 566.08 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(4-acetylphenyl)-2-methoxy-5-methylanilino]-5-chloropyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 25161056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).