4-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide

C25H25N5O4S — CID 27478634

IUPAC4-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
SMILESCOc1ccc(Nc2cc(C)nc(Nc3ccc(NS(=O)(=O)c4ccc(OC)cc4)cc3)n2)cc1
InChIInChI=1S/C25H25N5O4S/c1-17-16-24(27-18-8-10-21(33-2)11-9-18)29-25(26-17)28-19-4-6-20(7-5-19)30-35(31,32)23-14-12-22(34-3)13-15-23/h4-16,30H,1-3H3,(H2,26,27,28,29)
InChIKeyNBGPEMYZEDXYOJ-UHFFFAOYSA-N
MW491.57 g/mol
LogP5.09
Rot. Bonds9

About 4-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide

4-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide (PubChem CID 27478634) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is 4-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
PubChem CID27478634
Molecular FormulaC25H25N5O4S
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC Name4-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
SMILESCOc1ccc(Nc2cc(C)nc(Nc3ccc(NS(=O)(=O)c4ccc(OC)cc4)cc3)n2)cc1
InChIInChI=1S/C25H25N5O4S/c1-17-16-24(27-18-8-10-21(33-2)11-9-18)29-25(26-17)28-19-4-6-20(7-5-19)30-35(31,32)23-14-12-22(34-3)13-15-23/h4-16,30H,1-3H3,(H2,26,27,28,29)
InChIKeyNBGPEMYZEDXYOJ-UHFFFAOYSA-N
XLogP5.09
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-chloro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27478598
3-chloro-4-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 122287142
3-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27478724
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-methylthiophene-2-sulfonamide
CID 122287141
4-fluoro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27505841
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-1,2-dimethylimidazole-4-sulfonamide
CID 122287168
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122287164
N-(4,6-dimethylpyrimidin-2-yl)-4-methoxybenzenesulfonamide
CID 717519
4-bromo-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 121075443
N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-4-methoxybenzenesulfonamide
CID 108783146
4-N-(3,4-dichlorophenyl)-2-N-(4-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930759
4-methyl-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3,5-dinitrobenzenesulfonamide
CID 121032404

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide (CID 27478634) is 4-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide is COc1ccc(Nc2cc(C)nc(Nc3ccc(NS(=O)(=O)c4ccc(OC)cc4)cc3)n2)cc1.
What is the InChIKey of 4-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is NBGPEMYZEDXYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-17-16-24(27-18-8-10-21(33-2)11-9-18)29-25(26-17)28-19-4-6-20(7-5-19)30-35(31,32)23-14-12-22(34-3)13-15-23/h4-16,30H,1-3H3,(H2,26,27,28,29).
What are the key properties of 4-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide?
4-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 491.57 g/mol, XLogP of 5.09, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 27478634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).