4-bromo-N-[(3-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide

C20H23BrN2O4S — CID 11719679

IUPAC4-bromo-N-[(3-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESCOc1cccc(CNC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCCC3)c2)c1
InChIInChI=1S/C20H23BrN2O4S/c1-27-17-7-5-6-15(12-17)14-22-20(24)16-8-9-18(21)19(13-16)28(25,26)23-10-3-2-4-11-23/h5-9,12-13H,2-4,10-11,14H2,1H3,(H,22,24)
InChIKeyXNOXOWNYPQUCFU-UHFFFAOYSA-N
MW467.39 g/mol
LogP3.56
Rot. Bonds6

About 4-bromo-N-[(3-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide

4-bromo-N-[(3-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 11719679) has the molecular formula C20H23BrN2O4S and a molecular weight of 467.39 g/mol. Its IUPAC name is 4-bromo-N-[(3-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[(3-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
PubChem CID11719679
Molecular FormulaC20H23BrN2O4S
Molecular Weight467.39 g/mol
Exact Mass466.06
IUPAC Name4-bromo-N-[(3-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESCOc1cccc(CNC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCCC3)c2)c1
InChIInChI=1S/C20H23BrN2O4S/c1-27-17-7-5-6-15(12-17)14-22-20(24)16-8-9-18(21)19(13-16)28(25,26)23-10-3-2-4-11-23/h5-9,12-13H,2-4,10-11,14H2,1H3,(H,22,24)
InChIKeyXNOXOWNYPQUCFU-UHFFFAOYSA-N
XLogP3.56
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-bromo-N-[(3-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide (CID 11719679) is 4-bromo-N-[(3-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-bromo-N-[(3-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-bromo-N-[(3-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide is COc1cccc(CNC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCCC3)c2)c1.
What is the InChIKey of 4-bromo-N-[(3-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is XNOXOWNYPQUCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O4S/c1-27-17-7-5-6-15(12-17)14-22-20(24)16-8-9-18(21)19(13-16)28(25,26)23-10-3-2-4-11-23/h5-9,12-13H,2-4,10-11,14H2,1H3,(H,22,24).
What are the key properties of 4-bromo-N-[(3-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide?
4-bromo-N-[(3-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 467.39 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 11719679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).