N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-methoxy-5-methylbenzenesulfonamide

C21H25N5O3S — CID 53048200

IUPACN-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-methoxy-5-methylbenzenesulfonamide
SMILESCCNc1nc(C)cc(Nc2ccc(NS(=O)(=O)c3cc(C)ccc3OC)cc2)n1
InChIInChI=1S/C21H25N5O3S/c1-5-22-21-23-15(3)13-20(25-21)24-16-7-9-17(10-8-16)26-30(27,28)19-12-14(2)6-11-18(19)29-4/h6-13,26H,5H2,1-4H3,(H2,22,23,24,25)
InChIKeyGZWGJOOHUXBJOS-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.08
Rot. Bonds8

About N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-methoxy-5-methylbenzenesulfonamide

N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-methoxy-5-methylbenzenesulfonamide (PubChem CID 53048200) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-methoxy-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-methoxy-5-methylbenzenesulfonamide
PubChem CID53048200
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC NameN-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-methoxy-5-methylbenzenesulfonamide
SMILESCCNc1nc(C)cc(Nc2ccc(NS(=O)(=O)c3cc(C)ccc3OC)cc2)n1
InChIInChI=1S/C21H25N5O3S/c1-5-22-21-23-15(3)13-20(25-21)24-16-7-9-17(10-8-16)26-30(27,28)19-12-14(2)6-11-18(19)29-4/h6-13,26H,5H2,1-4H3,(H2,22,23,24,25)
InChIKeyGZWGJOOHUXBJOS-UHFFFAOYSA-N
XLogP4.08
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-2-methoxy-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122296241
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 122324529
N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-methoxy-2,4-dimethylbenzenesulfonamide
CID 18566802
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 122324173
1-ethyl-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-methylimidazole-4-sulfonamide
CID 122325898
2-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112922789
5-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-methoxybenzenesulfonamide
CID 108783338
2-methoxy-5-methyl-N-pyridin-4-ylbenzenesulfonamide
CID 1125112
N-[4-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-methylbenzenesulfonamide
CID 18566793
N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-2,5-dimethoxybenzenesulfonamide
CID 42474812
4-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27478634
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-1-propan-2-ylimidazole-4-sulfonamide
CID 122325891

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-methoxy-5-methylbenzenesulfonamide?
The IUPAC name of N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-methoxy-5-methylbenzenesulfonamide (CID 53048200) is N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-methoxy-5-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-methoxy-5-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-methoxy-5-methylbenzenesulfonamide is CCNc1nc(C)cc(Nc2ccc(NS(=O)(=O)c3cc(C)ccc3OC)cc2)n1.
What is the InChIKey of N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-methoxy-5-methylbenzenesulfonamide?
The InChIKey is GZWGJOOHUXBJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-5-22-21-23-15(3)13-20(25-21)24-16-7-9-17(10-8-16)26-30(27,28)19-12-14(2)6-11-18(19)29-4/h6-13,26H,5H2,1-4H3,(H2,22,23,24,25).
What are the key properties of N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-methoxy-5-methylbenzenesulfonamide?
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-methoxy-5-methylbenzenesulfonamide has a molecular weight of 427.53 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-methoxy-5-methylbenzenesulfonamide is sourced from PubChem (CID 53048200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).