N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-2,5-dimethoxybenzenesulfonamide

C21H24N4O5S — CID 42474812

IUPACN-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-2,5-dimethoxybenzenesulfonamide
SMILESCCOc1cc(Nc2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)cc2)nc(C)n1
InChIInChI=1S/C21H24N4O5S/c1-5-30-21-13-20(22-14(2)23-21)24-15-6-8-16(9-7-15)25-31(26,27)19-12-17(28-3)10-11-18(19)29-4/h6-13,25H,5H2,1-4H3,(H,22,23,24)
InChIKeyPXVRSCKUALEICC-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.75
Rot. Bonds9

About N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-2,5-dimethoxybenzenesulfonamide

N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-2,5-dimethoxybenzenesulfonamide (PubChem CID 42474812) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-2,5-dimethoxybenzenesulfonamide
PubChem CID42474812
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC NameN-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-2,5-dimethoxybenzenesulfonamide
SMILESCCOc1cc(Nc2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)cc2)nc(C)n1
InChIInChI=1S/C21H24N4O5S/c1-5-30-21-13-20(22-14(2)23-21)24-15-6-8-16(9-7-15)25-31(26,27)19-12-17(28-3)10-11-18(19)29-4/h6-13,25H,5H2,1-4H3,(H,22,23,24)
InChIKeyPXVRSCKUALEICC-UHFFFAOYSA-N
XLogP3.75
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-methoxy-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474850
2,5-dimethoxy-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 108781559
2,5-dimethoxy-N-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]benzenesulfonamide
CID 122310077
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 122324173
2,5-dimethoxy-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 108782173
3-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474827
2,5-dimethoxy-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 2208419
5-chloro-2-methoxy-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316924
2-chloro-N-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474755
N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-2-methoxy-5-methylbenzenesulfonamide
CID 53048200
N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474846
4-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-6-ethoxy-2-methylpyrimidine
CID 42473952

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-2,5-dimethoxybenzenesulfonamide (CID 42474812) is N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-2,5-dimethoxybenzenesulfonamide is CCOc1cc(Nc2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)cc2)nc(C)n1.
What is the InChIKey of N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-2,5-dimethoxybenzenesulfonamide?
The InChIKey is PXVRSCKUALEICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-5-30-21-13-20(22-14(2)23-21)24-15-6-8-16(9-7-15)25-31(26,27)19-12-17(28-3)10-11-18(19)29-4/h6-13,25H,5H2,1-4H3,(H,22,23,24).
What are the key properties of N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-2,5-dimethoxybenzenesulfonamide?
N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-2,5-dimethoxybenzenesulfonamide has a molecular weight of 444.51 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 42474812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).