2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(pyridin-2-ylmethyl)acetamide

C21H19Cl2N3O3S — CID 987606

IUPAC2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccccn1
InChIInChI=1S/C21H19Cl2N3O3S/c22-19-10-9-16(12-20(19)23)14-26(30(28,29)18-7-2-1-3-8-18)15-21(27)25-13-17-6-4-5-11-24-17/h1-12H,13-15H2,(H,25,27)
InChIKeyXKXRQHJAOYPHEM-UHFFFAOYSA-N
MW464.37 g/mol
LogP3.90
Rot. Bonds8

About 2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(pyridin-2-ylmethyl)acetamide

2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 987606) has the molecular formula C21H19Cl2N3O3S and a molecular weight of 464.37 g/mol. Its IUPAC name is 2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID987606
Molecular FormulaC21H19Cl2N3O3S
Molecular Weight464.37 g/mol
Exact Mass463.05
IUPAC Name2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccccn1
InChIInChI=1S/C21H19Cl2N3O3S/c22-19-10-9-16(12-20(19)23)14-26(30(28,29)18-7-2-1-3-8-18)15-21(27)25-13-17-6-4-5-11-24-17/h1-12H,13-15H2,(H,25,27)
InChIKeyXKXRQHJAOYPHEM-UHFFFAOYSA-N
XLogP3.90
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(pyridin-2-ylmethyl)acetamide (CID 987606) is 2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(pyridin-2-ylmethyl)acetamide is O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccccn1.
What is the InChIKey of 2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is XKXRQHJAOYPHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O3S/c22-19-10-9-16(12-20(19)23)14-26(30(28,29)18-7-2-1-3-8-18)15-21(27)25-13-17-6-4-5-11-24-17/h1-12H,13-15H2,(H,25,27).
What are the key properties of 2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(pyridin-2-ylmethyl)acetamide?
2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 464.37 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 987606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).