2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide

C24H27N3O6S2 — CID 1316149

IUPAC2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide
SMILESCOc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H27N3O6S2/c1-18-8-14-23(15-9-18)35(31,32)27(20-10-12-22(33-3)13-11-20)17-24(28)25-19-6-5-7-21(16-19)26(2)34(4,29)30/h5-16H,17H2,1-4H3,(H,25,28)
InChIKeyQYTGEPYZVMPZJC-UHFFFAOYSA-N
MW517.63 g/mol
LogP3.23
Rot. Bonds9

About 2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide

2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide (PubChem CID 1316149) has the molecular formula C24H27N3O6S2 and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide
PubChem CID1316149
Molecular FormulaC24H27N3O6S2
Molecular Weight517.63 g/mol
Exact Mass517.13
IUPAC Name2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide
SMILESCOc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H27N3O6S2/c1-18-8-14-23(15-9-18)35(31,32)27(20-10-12-22(33-3)13-11-20)17-24(28)25-19-6-5-7-21(16-19)26(2)34(4,29)30/h5-16H,17H2,1-4H3,(H,25,28)
InChIKeyQYTGEPYZVMPZJC-UHFFFAOYSA-N
XLogP3.23
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide?
The IUPAC name of 2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide (CID 1316149) is 2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide.
What is the SMILES notation for 2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide?
The canonical SMILES for 2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide is COc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide?
The InChIKey is QYTGEPYZVMPZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6S2/c1-18-8-14-23(15-9-18)35(31,32)27(20-10-12-22(33-3)13-11-20)17-24(28)25-19-6-5-7-21(16-19)26(2)34(4,29)30/h5-16H,17H2,1-4H3,(H,25,28).
What are the key properties of 2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide?
2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide has a molecular weight of 517.63 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide is sourced from PubChem (CID 1316149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).