1-[(4-bromophenyl)methylsulfonyl]-N-[(2S)-pentan-2-yl]piperidine-4-carboxamide

C18H27BrN2O3S — CID 28569428

IUPAC1-[(4-bromophenyl)methylsulfonyl]-N-[(2S)-pentan-2-yl]piperidine-4-carboxamide
SMILESCCC[C@H](C)NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C18H27BrN2O3S/c1-3-4-14(2)20-18(22)16-9-11-21(12-10-16)25(23,24)13-15-5-7-17(19)8-6-15/h5-8,14,16H,3-4,9-13H2,1-2H3,(H,20,22)/t14-/m0/s1
InChIKeyOTOVJPVQCJXDRV-AWEZNQCLSA-N
MW431.40 g/mol
LogP3.30
Rot. Bonds7

About 1-[(4-bromophenyl)methylsulfonyl]-N-[(2S)-pentan-2-yl]piperidine-4-carboxamide

1-[(4-bromophenyl)methylsulfonyl]-N-[(2S)-pentan-2-yl]piperidine-4-carboxamide (PubChem CID 28569428) has the molecular formula C18H27BrN2O3S and a molecular weight of 431.40 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methylsulfonyl]-N-[(2S)-pentan-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methylsulfonyl]-N-[(2S)-pentan-2-yl]piperidine-4-carboxamide
PubChem CID28569428
Molecular FormulaC18H27BrN2O3S
Molecular Weight431.40 g/mol
Exact Mass430.09
IUPAC Name1-[(4-bromophenyl)methylsulfonyl]-N-[(2S)-pentan-2-yl]piperidine-4-carboxamide
SMILESCCC[C@H](C)NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C18H27BrN2O3S/c1-3-4-14(2)20-18(22)16-9-11-21(12-10-16)25(23,24)13-15-5-7-17(19)8-6-15/h5-8,14,16H,3-4,9-13H2,1-2H3,(H,20,22)/t14-/m0/s1
InChIKeyOTOVJPVQCJXDRV-AWEZNQCLSA-N
XLogP3.30
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromophenyl)methylsulfonyl]-N-pentan-2-ylpiperidine-4-carboxamide
CID 43876056
N-[(2R)-butan-2-yl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92802421
1-benzylsulfonyl-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide
CID 29204152
1-[(4-bromophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide
CID 92677078
1-[(4-bromophenyl)methylsulfonyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]piperidine-4-carboxamide
CID 92674415
1-[(2-fluorophenyl)methylsulfonyl]-N-[(2S)-pentan-2-yl]piperidine-4-carboxamide
CID 92802478
(3R)-1-(4-bromophenyl)sulfonyl-N-[(2R)-pentan-2-yl]piperidine-3-carboxamide
CID 41302198
N-[(2S)-3-methylbutan-2-yl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 100568345
1-[(4-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 28566601
1-[(4-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 53283935
1-benzylsulfonyl-N-[(2S)-1-methoxypropan-2-yl]piperidine-4-carboxamide
CID 29204159
1-methylsulfonyl-N-[(2S)-pentan-2-yl]piperidine-4-carboxamide
CID 7255930

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-N-[(2S)-pentan-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-N-[(2S)-pentan-2-yl]piperidine-4-carboxamide (CID 28569428) is 1-[(4-bromophenyl)methylsulfonyl]-N-[(2S)-pentan-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methylsulfonyl]-N-[(2S)-pentan-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methylsulfonyl]-N-[(2S)-pentan-2-yl]piperidine-4-carboxamide is CCC[C@H](C)NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[(4-bromophenyl)methylsulfonyl]-N-[(2S)-pentan-2-yl]piperidine-4-carboxamide?
The InChIKey is OTOVJPVQCJXDRV-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27BrN2O3S/c1-3-4-14(2)20-18(22)16-9-11-21(12-10-16)25(23,24)13-15-5-7-17(19)8-6-15/h5-8,14,16H,3-4,9-13H2,1-2H3,(H,20,22)/t14-/m0/s1.
What are the key properties of 1-[(4-bromophenyl)methylsulfonyl]-N-[(2S)-pentan-2-yl]piperidine-4-carboxamide?
1-[(4-bromophenyl)methylsulfonyl]-N-[(2S)-pentan-2-yl]piperidine-4-carboxamide has a molecular weight of 431.40 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methylsulfonyl]-N-[(2S)-pentan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 28569428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).