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

C21H20BrN3O3S — CID 1233501

IUPAC2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCc1cccnc1
InChIInChI=1S/C21H20BrN3O3S/c22-19-10-8-17(9-11-19)15-25(29(27,28)20-6-2-1-3-7-20)16-21(26)24-14-18-5-4-12-23-13-18/h1-13H,14-16H2,(H,24,26)
InChIKeyTYTVTERYHVBMPC-UHFFFAOYSA-N
MW474.38 g/mol
LogP3.35
Rot. Bonds8

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

2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 1233501) has the molecular formula C21H20BrN3O3S and a molecular weight of 474.38 g/mol. Its IUPAC name is 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID1233501
Molecular FormulaC21H20BrN3O3S
Molecular Weight474.38 g/mol
Exact Mass473.04
IUPAC Name2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCc1cccnc1
InChIInChI=1S/C21H20BrN3O3S/c22-19-10-8-17(9-11-19)15-25(29(27,28)20-6-2-1-3-7-20)16-21(26)24-14-18-5-4-12-23-13-18/h1-13H,14-16H2,(H,24,26)
InChIKeyTYTVTERYHVBMPC-UHFFFAOYSA-N
XLogP3.35
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.38
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-(pyridin-3-ylmethyl)acetamide (CID 1233501) is 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-(pyridin-3-ylmethyl)acetamide is O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCc1cccnc1.
What is the InChIKey of 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is TYTVTERYHVBMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3S/c22-19-10-8-17(9-11-19)15-25(29(27,28)20-6-2-1-3-7-20)16-21(26)24-14-18-5-4-12-23-13-18/h1-13H,14-16H2,(H,24,26).
What are the key properties of 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-(pyridin-3-ylmethyl)acetamide?
2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 474.38 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 1233501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).