3,4-dimethoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

C26H27N5O4S — CID 122297617

IUPAC3,4-dimethoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)nc(C)n3)cc2)cc1OC
InChIInChI=1S/C26H27N5O4S/c1-17-5-7-19(8-6-17)29-25-16-26(28-18(2)27-25)30-20-9-11-21(12-10-20)31-36(32,33)22-13-14-23(34-3)24(15-22)35-4/h5-16,31H,1-4H3,(H2,27,28,29,30)
InChIKeyYSOVSMSAKIOBDY-UHFFFAOYSA-N
MW505.60 g/mol
LogP5.40
Rot. Bonds9

About 3,4-dimethoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

3,4-dimethoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 122297617) has the molecular formula C26H27N5O4S and a molecular weight of 505.60 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
PubChem CID122297617
Molecular FormulaC26H27N5O4S
Molecular Weight505.60 g/mol
Exact Mass505.18
IUPAC Name3,4-dimethoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)nc(C)n3)cc2)cc1OC
InChIInChI=1S/C26H27N5O4S/c1-17-5-7-19(8-6-17)29-25-16-26(28-18(2)27-25)30-20-9-11-21(12-10-20)31-36(32,33)22-13-14-23(34-3)24(15-22)35-4/h5-16,31H,1-4H3,(H2,27,28,29,30)
InChIKeyYSOVSMSAKIOBDY-UHFFFAOYSA-N
XLogP5.40
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3,4-dimethoxy-N-[4-(4-methylanilino)phenyl]benzenesulfonamide
CID 112986058
3,4-dimethyl-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297613
4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297837
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-nitrobenzenesulfonamide
CID 122297886
3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 50747974
4-butoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297616
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122297638
6-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 122348613
4-methyl-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316681
3,4-dimethoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
CID 2821932
3-fluoro-4-methoxy-N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 122297206
4-methoxy-3-methyl-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 126126840

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 122297617) is 3,4-dimethoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)nc(C)n3)cc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is YSOVSMSAKIOBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4S/c1-17-5-7-19(8-6-17)29-25-16-26(28-18(2)27-25)30-20-9-11-21(12-10-20)31-36(32,33)22-13-14-23(34-3)24(15-22)35-4/h5-16,31H,1-4H3,(H2,27,28,29,30).
What are the key properties of 3,4-dimethoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
3,4-dimethoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 505.60 g/mol, XLogP of 5.40, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 122297617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).