2,5-dichloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

C24H21Cl2N5O2S — CID 122297620

IUPAC2,5-dichloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCc1ccc(Nc2cc(Nc3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)cc3)nc(C)n2)cc1
InChIInChI=1S/C24H21Cl2N5O2S/c1-15-3-6-18(7-4-15)29-23-14-24(28-16(2)27-23)30-19-8-10-20(11-9-19)31-34(32,33)22-13-17(25)5-12-21(22)26/h3-14,31H,1-2H3,(H2,27,28,29,30)
InChIKeyPOKCHULRQLTOQH-UHFFFAOYSA-N
MW514.44 g/mol
LogP6.69
Rot. Bonds7

About 2,5-dichloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

2,5-dichloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 122297620) has the molecular formula C24H21Cl2N5O2S and a molecular weight of 514.44 g/mol. Its IUPAC name is 2,5-dichloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
PubChem CID122297620
Molecular FormulaC24H21Cl2N5O2S
Molecular Weight514.44 g/mol
Exact Mass513.08
IUPAC Name2,5-dichloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCc1ccc(Nc2cc(Nc3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)cc3)nc(C)n2)cc1
InChIInChI=1S/C24H21Cl2N5O2S/c1-15-3-6-18(7-4-15)29-23-14-24(28-16(2)27-23)30-19-8-10-20(11-9-19)31-34(32,33)22-13-17(25)5-12-21(22)26/h3-14,31H,1-2H3,(H2,27,28,29,30)
InChIKeyPOKCHULRQLTOQH-UHFFFAOYSA-N
XLogP6.69
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.44
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-dichloro-N-[4-[(6-imidazol-1-yl-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 121074150
3,4-dimethyl-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297613
5-chloro-2-methoxy-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316924
4-fluoro-2-methyl-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297852
5-chloro-2-methoxy-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122296241
2,5-dichloro-N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 121032391
2-chloro-N-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474755
2,5-dichloro-N-[3-[(2,5-dichlorophenyl)sulfonylamino]-4-methylphenyl]benzenesulfonamide
CID 4199762
3-chloro-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide
CID 122324374
2,5-dichloro-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122309310
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-nitrobenzenesulfonamide
CID 122297886
2,5-dichloro-N-[4-(3-methylpyrazol-1-yl)phenyl]benzenesulfonamide
CID 35521098

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 122297620) is 2,5-dichloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is Cc1ccc(Nc2cc(Nc3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)cc3)nc(C)n2)cc1.
What is the InChIKey of 2,5-dichloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is POKCHULRQLTOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N5O2S/c1-15-3-6-18(7-4-15)29-23-14-24(28-16(2)27-23)30-19-8-10-20(11-9-19)31-34(32,33)22-13-17(25)5-12-21(22)26/h3-14,31H,1-2H3,(H2,27,28,29,30).
What are the key properties of 2,5-dichloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
2,5-dichloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 514.44 g/mol, XLogP of 6.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 122297620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).