1-[(3-bromophenyl)methylsulfonyl]-N-(3-ethoxyphenyl)piperidine-4-carboxamide

C21H25BrN2O4S — CID 28565911

IUPAC1-[(3-bromophenyl)methylsulfonyl]-N-(3-ethoxyphenyl)piperidine-4-carboxamide
SMILESCCOc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1
InChIInChI=1S/C21H25BrN2O4S/c1-2-28-20-8-4-7-19(14-20)23-21(25)17-9-11-24(12-10-17)29(26,27)15-16-5-3-6-18(22)13-16/h3-8,13-14,17H,2,9-12,15H2,1H3,(H,23,25)
InChIKeyHGSOIHUJVRONOI-UHFFFAOYSA-N
MW481.41 g/mol
LogP4.03
Rot. Bonds7

About 1-[(3-bromophenyl)methylsulfonyl]-N-(3-ethoxyphenyl)piperidine-4-carboxamide

1-[(3-bromophenyl)methylsulfonyl]-N-(3-ethoxyphenyl)piperidine-4-carboxamide (PubChem CID 28565911) has the molecular formula C21H25BrN2O4S and a molecular weight of 481.41 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methylsulfonyl]-N-(3-ethoxyphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3-bromophenyl)methylsulfonyl]-N-(3-ethoxyphenyl)piperidine-4-carboxamide
PubChem CID28565911
Molecular FormulaC21H25BrN2O4S
Molecular Weight481.41 g/mol
Exact Mass480.07
IUPAC Name1-[(3-bromophenyl)methylsulfonyl]-N-(3-ethoxyphenyl)piperidine-4-carboxamide
SMILESCCOc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1
InChIInChI=1S/C21H25BrN2O4S/c1-2-28-20-8-4-7-19(14-20)23-21(25)17-9-11-24(12-10-17)29(26,27)15-16-5-3-6-18(22)13-16/h3-8,13-14,17H,2,9-12,15H2,1H3,(H,23,25)
InChIKeyHGSOIHUJVRONOI-UHFFFAOYSA-N
XLogP4.03
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-bromophenyl)methylsulfonyl]-N-(3-propan-2-yloxyphenyl)piperidine-4-carboxamide
CID 28633746
1-[(4-chlorophenyl)methylsulfonyl]-N-(3-ethoxyphenyl)piperidine-4-carboxamide
CID 28572806
N-(4-acetamidophenyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 38013728
1-[(3-bromophenyl)methylsulfonyl]-N-(3,4-dimethylphenyl)piperidine-4-carboxamide
CID 43908931
1-[(3-bromophenyl)methylsulfonyl]-N-[4-(phenylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 99941437
1-[(3-bromophenyl)methylsulfonyl]-N-(3-chloro-2-methylphenyl)piperidine-4-carboxamide
CID 43910160
1-[(3-bromophenyl)methylsulfonyl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 100532174
1-[(3-bromophenyl)methylsulfonyl]-N-pentan-2-ylpiperidine-4-carboxamide
CID 43876056
methyl 3-[[1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 43909281
1-[(3-bromophenyl)methylsulfonyl]-N-(5-chloro-2-methylphenyl)piperidine-4-carboxamide
CID 46770098
1-ethylsulfonyl-N-[3-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 38267925
1-[(3-bromophenyl)methylsulfonyl]-N-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 92672014

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methylsulfonyl]-N-(3-ethoxyphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[(3-bromophenyl)methylsulfonyl]-N-(3-ethoxyphenyl)piperidine-4-carboxamide (CID 28565911) is 1-[(3-bromophenyl)methylsulfonyl]-N-(3-ethoxyphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3-bromophenyl)methylsulfonyl]-N-(3-ethoxyphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(3-bromophenyl)methylsulfonyl]-N-(3-ethoxyphenyl)piperidine-4-carboxamide is CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1.
What is the InChIKey of 1-[(3-bromophenyl)methylsulfonyl]-N-(3-ethoxyphenyl)piperidine-4-carboxamide?
The InChIKey is HGSOIHUJVRONOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O4S/c1-2-28-20-8-4-7-19(14-20)23-21(25)17-9-11-24(12-10-17)29(26,27)15-16-5-3-6-18(22)13-16/h3-8,13-14,17H,2,9-12,15H2,1H3,(H,23,25).
What are the key properties of 1-[(3-bromophenyl)methylsulfonyl]-N-(3-ethoxyphenyl)piperidine-4-carboxamide?
1-[(3-bromophenyl)methylsulfonyl]-N-(3-ethoxyphenyl)piperidine-4-carboxamide has a molecular weight of 481.41 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methylsulfonyl]-N-(3-ethoxyphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 28565911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).