4-[[4-[4-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]benzenesulfonamide

C20H23N5O3S — CID 134149926

IUPAC4-[[4-[4-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCN(C)CCOc1ccc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C20H23N5O3S/c1-25(2)13-14-28-17-7-3-15(4-8-17)19-11-12-22-20(24-19)23-16-5-9-18(10-6-16)29(21,26)27/h3-12H,13-14H2,1-2H3,(H2,21,26,27)(H,22,23,24)
InChIKeyXUHKAYYHRKVAST-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.47
Rot. Bonds8

About 4-[[4-[4-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]benzenesulfonamide

4-[[4-[4-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 134149926) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-[[4-[4-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[4-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID134149926
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name4-[[4-[4-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCN(C)CCOc1ccc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C20H23N5O3S/c1-25(2)13-14-28-17-7-3-15(4-8-17)19-11-12-22-20(24-19)23-16-5-9-18(10-6-16)29(21,26)27/h3-12H,13-14H2,1-2H3,(H2,21,26,27)(H,22,23,24)
InChIKeyXUHKAYYHRKVAST-UHFFFAOYSA-N
XLogP2.47
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-[4-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]benzenesulfonamide (CID 134149926) is 4-[[4-[4-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-[4-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-[4-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]benzenesulfonamide is CN(C)CCOc1ccc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1.
What is the InChIKey of 4-[[4-[4-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is XUHKAYYHRKVAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-25(2)13-14-28-17-7-3-15(4-8-17)19-11-12-22-20(24-19)23-16-5-9-18(10-6-16)29(21,26)27/h3-12H,13-14H2,1-2H3,(H2,21,26,27)(H,22,23,24).
What are the key properties of 4-[[4-[4-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[4-[4-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 413.50 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[2-(dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 134149926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).