3-[1-[[6-(2-chloro-3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide

C20H21ClN4O3S — CID 70977078

IUPAC3-[1-[[6-(2-chloro-3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCOc1cccc(-c2cc(NC(C)c3cccc(S(N)(=O)=O)c3)nc(C)n2)c1Cl
InChIInChI=1S/C20H21ClN4O3S/c1-12(14-6-4-7-15(10-14)29(22,26)27)23-19-11-17(24-13(2)25-19)16-8-5-9-18(28-3)20(16)21/h4-12H,1-3H3,(H2,22,26,27)(H,23,24,25)
InChIKeyWQTLHJMIBGFUJK-UHFFFAOYSA-N
MW432.93 g/mol
LogP3.93
Rot. Bonds6

About 3-[1-[[6-(2-chloro-3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide

3-[1-[[6-(2-chloro-3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide (PubChem CID 70977078) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is 3-[1-[[6-(2-chloro-3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[1-[[6-(2-chloro-3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide
PubChem CID70977078
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC Name3-[1-[[6-(2-chloro-3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCOc1cccc(-c2cc(NC(C)c3cccc(S(N)(=O)=O)c3)nc(C)n2)c1Cl
InChIInChI=1S/C20H21ClN4O3S/c1-12(14-6-4-7-15(10-14)29(22,26)27)23-19-11-17(24-13(2)25-19)16-8-5-9-18(28-3)20(16)21/h4-12H,1-3H3,(H2,22,26,27)(H,23,24,25)
InChIKeyWQTLHJMIBGFUJK-UHFFFAOYSA-N
XLogP3.93
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[6-(2-chloro-3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 3-[1-[[6-(2-chloro-3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide (CID 70977078) is 3-[1-[[6-(2-chloro-3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-[1-[[6-(2-chloro-3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 3-[1-[[6-(2-chloro-3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide is COc1cccc(-c2cc(NC(C)c3cccc(S(N)(=O)=O)c3)nc(C)n2)c1Cl.
What is the InChIKey of 3-[1-[[6-(2-chloro-3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is WQTLHJMIBGFUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c1-12(14-6-4-7-15(10-14)29(22,26)27)23-19-11-17(24-13(2)25-19)16-8-5-9-18(28-3)20(16)21/h4-12H,1-3H3,(H2,22,26,27)(H,23,24,25).
What are the key properties of 3-[1-[[6-(2-chloro-3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
3-[1-[[6-(2-chloro-3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 432.93 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[6-(2-chloro-3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 70977078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).