N-[(5-bromo-2-methoxyphenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide

C15H21BrN2O4S — CID 3238665

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(Br)cc1CNC(=O)C1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C15H21BrN2O4S/c1-22-14-6-5-13(16)8-12(14)9-17-15(19)11-4-3-7-18(10-11)23(2,20)21/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,17,19)
InChIKeyRTIJBRDLOCTHJQ-UHFFFAOYSA-N
MW405.31 g/mol
LogP1.75
Rot. Bonds5

About N-[(5-bromo-2-methoxyphenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide

N-[(5-bromo-2-methoxyphenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide (PubChem CID 3238665) has the molecular formula C15H21BrN2O4S and a molecular weight of 405.31 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide
PubChem CID3238665
Molecular FormulaC15H21BrN2O4S
Molecular Weight405.31 g/mol
Exact Mass404.04
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(Br)cc1CNC(=O)C1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C15H21BrN2O4S/c1-22-14-6-5-13(16)8-12(14)9-17-15(19)11-4-3-7-18(10-11)23(2,20)21/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,17,19)
InChIKeyRTIJBRDLOCTHJQ-UHFFFAOYSA-N
XLogP1.75
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 51.75
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-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide (CID 3238665) is N-[(5-bromo-2-methoxyphenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide is COc1ccc(Br)cc1CNC(=O)C1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is RTIJBRDLOCTHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O4S/c1-22-14-6-5-13(16)8-12(14)9-17-15(19)11-4-3-7-18(10-11)23(2,20)21/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,17,19).
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide?
N-[(5-bromo-2-methoxyphenyl)methyl]-1-methylsulfonylpiperidine-3-carboxamide has a molecular weight of 405.31 g/mol, XLogP of 1.75, 5 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-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 3238665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).