N-[2-(3-bromophenyl)-2-methylpropyl]-1-butylsulfonylpiperidine-4-carboxamide

C20H31BrN2O3S — CID 60621603

IUPACN-[2-(3-bromophenyl)-2-methylpropyl]-1-butylsulfonylpiperidine-4-carboxamide
SMILESCCCCS(=O)(=O)N1CCC(C(=O)NCC(C)(C)c2cccc(Br)c2)CC1
InChIInChI=1S/C20H31BrN2O3S/c1-4-5-13-27(25,26)23-11-9-16(10-12-23)19(24)22-15-20(2,3)17-7-6-8-18(21)14-17/h6-8,14,16H,4-5,9-13,15H2,1-3H3,(H,22,24)
InChIKeyKRFAAGYPCLYROY-UHFFFAOYSA-N
MW459.45 g/mol
LogP3.68
Rot. Bonds8

About N-[2-(3-bromophenyl)-2-methylpropyl]-1-butylsulfonylpiperidine-4-carboxamide

N-[2-(3-bromophenyl)-2-methylpropyl]-1-butylsulfonylpiperidine-4-carboxamide (PubChem CID 60621603) has the molecular formula C20H31BrN2O3S and a molecular weight of 459.45 g/mol. Its IUPAC name is N-[2-(3-bromophenyl)-2-methylpropyl]-1-butylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-bromophenyl)-2-methylpropyl]-1-butylsulfonylpiperidine-4-carboxamide
PubChem CID60621603
Molecular FormulaC20H31BrN2O3S
Molecular Weight459.45 g/mol
Exact Mass458.12
IUPAC NameN-[2-(3-bromophenyl)-2-methylpropyl]-1-butylsulfonylpiperidine-4-carboxamide
SMILESCCCCS(=O)(=O)N1CCC(C(=O)NCC(C)(C)c2cccc(Br)c2)CC1
InChIInChI=1S/C20H31BrN2O3S/c1-4-5-13-27(25,26)23-11-9-16(10-12-23)19(24)22-15-20(2,3)17-7-6-8-18(21)14-17/h6-8,14,16H,4-5,9-13,15H2,1-3H3,(H,22,24)
InChIKeyKRFAAGYPCLYROY-UHFFFAOYSA-N
XLogP3.68
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-(3-bromophenyl)-2-methylpropyl]-1-butylsulfonylpiperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S,3R)-2-benzyl-3-hydroxy-2-methylbutyl]-1-butylsulfonylpiperidine-4-carboxamide
CID 99795554
N-(3-acetylphenyl)-1-butylsulfonylpiperidine-4-carboxamide
CID 113007849
1-butylsulfonyl-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 166184399
1-butylsulfonyl-N-[3-(methylamino)propyl]piperidine-4-carboxamide;hydrochloride
CID 119430937
1-butylsulfonyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 6472190
1-butylsulfonyl-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 113007487
1-butylsulfonyl-N-(1-hydroxy-2-methylpropan-2-yl)piperidine-4-carboxamide
CID 6472564
1-butylsulfonyl-N-[(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 113005041
1-butylsulfonyl-N-[4-(propanoylamino)phenyl]piperidine-4-carboxamide
CID 55788014
1-[(3-bromophenyl)methylsulfonyl]-N-pentan-2-ylpiperidine-4-carboxamide
CID 43876056
1-butylsulfonyl-N-[[2-(dimethylamino)-3-pyridinyl]methyl]piperidine-4-carboxamide
CID 55837999
N-[1-[(4-bromophenyl)methyl]cyclohexyl]-1-butylsulfonylpiperidine-4-carboxamide
CID 60621681

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenyl)-2-methylpropyl]-1-butylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[2-(3-bromophenyl)-2-methylpropyl]-1-butylsulfonylpiperidine-4-carboxamide (CID 60621603) is N-[2-(3-bromophenyl)-2-methylpropyl]-1-butylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-(3-bromophenyl)-2-methylpropyl]-1-butylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-(3-bromophenyl)-2-methylpropyl]-1-butylsulfonylpiperidine-4-carboxamide is CCCCS(=O)(=O)N1CCC(C(=O)NCC(C)(C)c2cccc(Br)c2)CC1.
What is the InChIKey of N-[2-(3-bromophenyl)-2-methylpropyl]-1-butylsulfonylpiperidine-4-carboxamide?
The InChIKey is KRFAAGYPCLYROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrN2O3S/c1-4-5-13-27(25,26)23-11-9-16(10-12-23)19(24)22-15-20(2,3)17-7-6-8-18(21)14-17/h6-8,14,16H,4-5,9-13,15H2,1-3H3,(H,22,24).
What are the key properties of N-[2-(3-bromophenyl)-2-methylpropyl]-1-butylsulfonylpiperidine-4-carboxamide?
N-[2-(3-bromophenyl)-2-methylpropyl]-1-butylsulfonylpiperidine-4-carboxamide has a molecular weight of 459.45 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenyl)-2-methylpropyl]-1-butylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 60621603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).