2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(4-methoxyphenyl)acetamide

C22H21ClN2O5S — CID 1108099

IUPAC2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H21ClN2O5S/c1-29-18-11-8-16(9-12-18)24-22(26)15-25(17-10-13-21(30-2)20(23)14-17)31(27,28)19-6-4-3-5-7-19/h3-14H,15H2,1-2H3,(H,24,26)
InChIKeyFREIBSMKJZCPBJ-UHFFFAOYSA-N
MW460.94 g/mol
LogP4.19
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(4-methoxyphenyl)acetamide

2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(4-methoxyphenyl)acetamide (PubChem CID 1108099) has the molecular formula C22H21ClN2O5S and a molecular weight of 460.94 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(4-methoxyphenyl)acetamide
PubChem CID1108099
Molecular FormulaC22H21ClN2O5S
Molecular Weight460.94 g/mol
Exact Mass460.09
IUPAC Name2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H21ClN2O5S/c1-29-18-11-8-16(9-12-18)24-22(26)15-25(17-10-13-21(30-2)20(23)14-17)31(27,28)19-6-4-3-5-7-19/h3-14H,15H2,1-2H3,(H,24,26)
InChIKeyFREIBSMKJZCPBJ-UHFFFAOYSA-N
XLogP4.19
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(4-methoxyphenyl)acetamide (CID 1108099) is 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(4-methoxyphenyl)acetamide?
The InChIKey is FREIBSMKJZCPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5S/c1-29-18-11-8-16(9-12-18)24-22(26)15-25(17-10-13-21(30-2)20(23)14-17)31(27,28)19-6-4-3-5-7-19/h3-14H,15H2,1-2H3,(H,24,26).
What are the key properties of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(4-methoxyphenyl)acetamide?
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(4-methoxyphenyl)acetamide has a molecular weight of 460.94 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 1108099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).