3-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide

C19H19ClN4O3S — CID 42474827

IUPAC3-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCCOc1cc(Nc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)nc(C)n1
InChIInChI=1S/C19H19ClN4O3S/c1-3-27-19-12-18(21-13(2)22-19)23-15-7-9-16(10-8-15)24-28(25,26)17-6-4-5-14(20)11-17/h4-12,24H,3H2,1-2H3,(H,21,22,23)
InChIKeyAIRKOYJSAVHXRP-UHFFFAOYSA-N
MW418.91 g/mol
LogP4.38
Rot. Bonds7

About 3-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide

3-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide (PubChem CID 42474827) has the molecular formula C19H19ClN4O3S and a molecular weight of 418.91 g/mol. Its IUPAC name is 3-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
PubChem CID42474827
Molecular FormulaC19H19ClN4O3S
Molecular Weight418.91 g/mol
Exact Mass418.09
IUPAC Name3-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCCOc1cc(Nc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)nc(C)n1
InChIInChI=1S/C19H19ClN4O3S/c1-3-27-19-12-18(21-13(2)22-19)23-15-7-9-16(10-8-15)24-28(25,26)17-6-4-5-14(20)11-17/h4-12,24H,3H2,1-2H3,(H,21,22,23)
InChIKeyAIRKOYJSAVHXRP-UHFFFAOYSA-N
XLogP4.38
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.91
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474856
N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474846
3-fluoro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474858
3-chloro-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 121072896
3-chloro-N-[3-(4-ethoxyanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1403080
4-methoxy-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474850
N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-2,5-dimethoxybenzenesulfonamide
CID 42474812
N-[4-[(2-methyl-6-propan-2-yloxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42065482
1-(4-chlorophenyl)-3-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]urea
CID 42474625
4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297837
3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 50747974
2-chloro-N-[4-[(6-methoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474755

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide (CID 42474827) is 3-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide is CCOc1cc(Nc2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)nc(C)n1.
What is the InChIKey of 3-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The InChIKey is AIRKOYJSAVHXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S/c1-3-27-19-12-18(21-13(2)22-19)23-15-7-9-16(10-8-15)24-28(25,26)17-6-4-5-14(20)11-17/h4-12,24H,3H2,1-2H3,(H,21,22,23).
What are the key properties of 3-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
3-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide has a molecular weight of 418.91 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 42474827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).