4-ethoxy-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methylbenzenesulfonamide

C21H23N3O4S — CID 122262717

IUPAC4-ethoxy-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methylbenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCc2cc(-c3ccc(OC)cc3)ncn2)cc1C
InChIInChI=1S/C21H23N3O4S/c1-4-28-21-10-9-19(11-15(21)2)29(25,26)24-13-17-12-20(23-14-22-17)16-5-7-18(27-3)8-6-16/h5-12,14,24H,4,13H2,1-3H3
InChIKeySHFAQRAWJVTLOP-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.34
Rot. Bonds8

About 4-ethoxy-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methylbenzenesulfonamide

4-ethoxy-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methylbenzenesulfonamide (PubChem CID 122262717) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-ethoxy-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methylbenzenesulfonamide
PubChem CID122262717
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name4-ethoxy-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methylbenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCc2cc(-c3ccc(OC)cc3)ncn2)cc1C
InChIInChI=1S/C21H23N3O4S/c1-4-28-21-10-9-19(11-15(21)2)29(25,26)24-13-17-12-20(23-14-22-17)16-5-7-18(27-3)8-6-16/h5-12,14,24H,4,13H2,1-3H3
InChIKeySHFAQRAWJVTLOP-UHFFFAOYSA-N
XLogP3.34
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122262689
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-2,4-dimethylbenzenesulfonamide
CID 122262639
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]naphthalene-1-sulfonamide
CID 122262719
2-chloro-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]benzenesulfonamide
CID 122262679
3,4-diethoxy-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]benzamide
CID 122262265
4-ethoxy-N-[(6-methylpyrimidin-4-yl)methyl]benzenesulfonamide
CID 122263634
N-[(4-methoxyphenyl)methyl]-3-methyl-4-propoxybenzenesulfonamide
CID 91669706
4-ethoxy-N-[(4-ethoxy-3-methylphenyl)methyl]benzenesulfonamide
CID 110781958
N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]naphthalene-2-sulfonamide
CID 122263168
4-ethoxy-3-methyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 2238756
N-[2-(4-ethoxy-3-methylphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 110788857
3,4-difluoro-N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]benzenesulfonamide
CID 122263214

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methylbenzenesulfonamide?
The IUPAC name of 4-ethoxy-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methylbenzenesulfonamide (CID 122262717) is 4-ethoxy-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methylbenzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methylbenzenesulfonamide is CCOc1ccc(S(=O)(=O)NCc2cc(-c3ccc(OC)cc3)ncn2)cc1C.
What is the InChIKey of 4-ethoxy-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methylbenzenesulfonamide?
The InChIKey is SHFAQRAWJVTLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-4-28-21-10-9-19(11-15(21)2)29(25,26)24-13-17-12-20(23-14-22-17)16-5-7-18(27-3)8-6-16/h5-12,14,24H,4,13H2,1-3H3.
What are the key properties of 4-ethoxy-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methylbenzenesulfonamide?
4-ethoxy-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methylbenzenesulfonamide has a molecular weight of 413.50 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 122262717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).