N-(3-methoxyphenyl)-2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide

C22H26N4O4S — CID 3239480

IUPACN-(3-methoxyphenyl)-2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide
SMILESCOc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)c1
InChIInChI=1S/C22H26N4O4S/c1-15-9-11-19(12-10-15)26(31(28,29)22-16(2)24-25(4)17(22)3)14-21(27)23-18-7-6-8-20(13-18)30-5/h6-13H,14H2,1-5H3,(H,23,27)
InChIKeyATFWPEKNJZNEKA-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.19
Rot. Bonds7

About N-(3-methoxyphenyl)-2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide

N-(3-methoxyphenyl)-2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide (PubChem CID 3239480) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide
PubChem CID3239480
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC NameN-(3-methoxyphenyl)-2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide
SMILESCOc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)c1
InChIInChI=1S/C22H26N4O4S/c1-15-9-11-19(12-10-15)26(31(28,29)22-16(2)24-25(4)17(22)3)14-21(27)23-18-7-6-8-20(13-18)30-5/h6-13H,14H2,1-5H3,(H,23,27)
InChIKeyATFWPEKNJZNEKA-UHFFFAOYSA-N
XLogP3.19
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide (CID 3239480) is N-(3-methoxyphenyl)-2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide is COc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)nn(C)c2C)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide?
The InChIKey is ATFWPEKNJZNEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-15-9-11-19(12-10-15)26(31(28,29)22-16(2)24-25(4)17(22)3)14-21(27)23-18-7-6-8-20(13-18)30-5/h6-13H,14H2,1-5H3,(H,23,27).
What are the key properties of N-(3-methoxyphenyl)-2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide?
N-(3-methoxyphenyl)-2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide has a molecular weight of 442.54 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-(4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)acetamide is sourced from PubChem (CID 3239480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).