2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide

C27H25N3O4S — CID 1166448

IUPAC2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
SMILESCOc1ccccc1N(CC(=O)Nc1ccc(Cc2ccncc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H25N3O4S/c1-34-26-10-6-5-9-25(26)30(35(32,33)24-7-3-2-4-8-24)20-27(31)29-23-13-11-21(12-14-23)19-22-15-17-28-18-16-22/h2-18H,19-20H2,1H3,(H,29,31)
InChIKeyDKRCQCJREXZVPR-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.51
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide

2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide (PubChem CID 1166448) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
PubChem CID1166448
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Name2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
SMILESCOc1ccccc1N(CC(=O)Nc1ccc(Cc2ccncc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H25N3O4S/c1-34-26-10-6-5-9-25(26)30(35(32,33)24-7-3-2-4-8-24)20-27(31)29-23-13-11-21(12-14-23)19-22-15-17-28-18-16-22/h2-18H,19-20H2,1H3,(H,29,31)
InChIKeyDKRCQCJREXZVPR-UHFFFAOYSA-N
XLogP4.51
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide (CID 1166448) is 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide is COc1ccccc1N(CC(=O)Nc1ccc(Cc2ccncc2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide?
The InChIKey is DKRCQCJREXZVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-34-26-10-6-5-9-25(26)30(35(32,33)24-7-3-2-4-8-24)20-27(31)29-23-13-11-21(12-14-23)19-22-15-17-28-18-16-22/h2-18H,19-20H2,1H3,(H,29,31).
What are the key properties of 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide?
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide has a molecular weight of 487.58 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 1166448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).