4-methoxy-2,5-dimethyl-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide

C21H23N3O4S — CID 90516337

IUPAC4-methoxy-2,5-dimethyl-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)NCCn2cnc(-c3ccccc3)cc2=O)cc1C
InChIInChI=1S/C21H23N3O4S/c1-15-12-20(16(2)11-19(15)28-3)29(26,27)23-9-10-24-14-22-18(13-21(24)25)17-7-5-4-6-8-17/h4-8,11-14,23H,9-10H2,1-3H3
InChIKeyRYBMGVRRZBRBLG-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.51
Rot. Bonds7

About 4-methoxy-2,5-dimethyl-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide

4-methoxy-2,5-dimethyl-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide (PubChem CID 90516337) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-methoxy-2,5-dimethyl-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-2,5-dimethyl-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide
PubChem CID90516337
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name4-methoxy-2,5-dimethyl-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)NCCn2cnc(-c3ccccc3)cc2=O)cc1C
InChIInChI=1S/C21H23N3O4S/c1-15-12-20(16(2)11-19(15)28-3)29(26,27)23-9-10-24-14-22-18(13-21(24)25)17-7-5-4-6-8-17/h4-8,11-14,23H,9-10H2,1-3H3
InChIKeyRYBMGVRRZBRBLG-UHFFFAOYSA-N
XLogP2.51
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-dimethyl-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide
CID 90516346
3,4-dimethyl-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide
CID 90516288
2-methoxy-4,5-dimethyl-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]benzenesulfonamide
CID 16825990
2,5-difluoro-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide
CID 56724555
2,4-diethoxy-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]benzenesulfonamide
CID 90516437
N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methylbenzenesulfonamide
CID 90516373
2,6-dimethoxy-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzamide
CID 90515515
3-fluoro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-4-methoxybenzenesulfonamide
CID 90516475
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]benzenesulfonamide
CID 90516462
2-(2-methoxyphenyl)-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]acetamide
CID 90515649
4-bromo-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]benzenesulfonamide
CID 90516400
N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 90516325

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2,5-dimethyl-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-2,5-dimethyl-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide (CID 90516337) is 4-methoxy-2,5-dimethyl-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-2,5-dimethyl-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-2,5-dimethyl-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide is COc1cc(C)c(S(=O)(=O)NCCn2cnc(-c3ccccc3)cc2=O)cc1C.
What is the InChIKey of 4-methoxy-2,5-dimethyl-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide?
The InChIKey is RYBMGVRRZBRBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-15-12-20(16(2)11-19(15)28-3)29(26,27)23-9-10-24-14-22-18(13-21(24)25)17-7-5-4-6-8-17/h4-8,11-14,23H,9-10H2,1-3H3.
What are the key properties of 4-methoxy-2,5-dimethyl-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide?
4-methoxy-2,5-dimethyl-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide has a molecular weight of 413.50 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,5-dimethyl-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 90516337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).