N-[(5-bromo-2-methoxyphenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide

C19H28BrN3O4S — CID 3242655

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(Br)cc1CNC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1
InChIInChI=1S/C19H28BrN3O4S/c1-27-18-6-5-17(20)13-16(18)14-21-19(24)15-7-11-23(12-8-15)28(25,26)22-9-3-2-4-10-22/h5-6,13,15H,2-4,7-12,14H2,1H3,(H,21,24)
InChIKeyUWDSDTJPOLCGDP-UHFFFAOYSA-N
MW474.42 g/mol
LogP2.52
Rot. Bonds6

About N-[(5-bromo-2-methoxyphenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide

N-[(5-bromo-2-methoxyphenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide (PubChem CID 3242655) has the molecular formula C19H28BrN3O4S and a molecular weight of 474.42 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
PubChem CID3242655
Molecular FormulaC19H28BrN3O4S
Molecular Weight474.42 g/mol
Exact Mass473.10
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(Br)cc1CNC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1
InChIInChI=1S/C19H28BrN3O4S/c1-27-18-6-5-17(20)13-16(18)14-21-19(24)15-7-11-23(12-8-15)28(25,26)22-9-3-2-4-10-22/h5-6,13,15H,2-4,7-12,14H2,1H3,(H,21,24)
InChIKeyUWDSDTJPOLCGDP-UHFFFAOYSA-N
XLogP2.52
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide (CID 3242655) is N-[(5-bromo-2-methoxyphenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide is COc1ccc(Br)cc1CNC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is UWDSDTJPOLCGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrN3O4S/c1-27-18-6-5-17(20)13-16(18)14-21-19(24)15-7-11-23(12-8-15)28(25,26)22-9-3-2-4-10-22/h5-6,13,15H,2-4,7-12,14H2,1H3,(H,21,24).
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide?
N-[(5-bromo-2-methoxyphenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 474.42 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 3242655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).