1-[(4-bromophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide

C23H29BrN2O3S — CID 92677078

IUPAC1-[(4-bromophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide
SMILESCc1ccc(C)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C23H29BrN2O3S/c1-16-4-5-17(2)22(14-16)18(3)25-23(27)20-10-12-26(13-11-20)30(28,29)15-19-6-8-21(24)9-7-19/h4-9,14,18,20H,10-13,15H2,1-3H3,(H,25,27)/t18-/m0/s1
InChIKeyFBVIFRITLKMHJA-SFHVURJKSA-N
MW493.47 g/mol
LogP4.49
Rot. Bonds6

About 1-[(4-bromophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide

1-[(4-bromophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide (PubChem CID 92677078) has the molecular formula C23H29BrN2O3S and a molecular weight of 493.47 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide
PubChem CID92677078
Molecular FormulaC23H29BrN2O3S
Molecular Weight493.47 g/mol
Exact Mass492.11
IUPAC Name1-[(4-bromophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide
SMILESCc1ccc(C)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C23H29BrN2O3S/c1-16-4-5-17(2)22(14-16)18(3)25-23(27)20-10-12-26(13-11-20)30(28,29)15-19-6-8-21(24)9-7-19/h4-9,14,18,20H,10-13,15H2,1-3H3,(H,25,27)/t18-/m0/s1
InChIKeyFBVIFRITLKMHJA-SFHVURJKSA-N
XLogP4.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.47
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromophenyl)methylsulfonyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]piperidine-4-carboxamide
CID 92674415
1-[(2-chlorophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide
CID 99131182
N-[1-(4-methylphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 43916032
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 28565359
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[1-(2,4-dimethylphenyl)ethyl]piperidine-4-carboxamide
CID 43916436
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide
CID 30380253
1-[(4-bromophenyl)methylsulfonyl]-N-[(2S)-pentan-2-yl]piperidine-4-carboxamide
CID 28569428
N-[(2S)-3-methylbutan-2-yl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 100568345
N-[(1R)-1-(4-ethylphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 100693033
1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylphenyl)propyl]piperidine-4-carboxamide
CID 46764106
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92674146
1-[(4-bromophenyl)methylsulfonyl]-N-(5-chloro-2-methylphenyl)piperidine-4-carboxamide
CID 92676894

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide (CID 92677078) is 1-[(4-bromophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide is Cc1ccc(C)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c1.
What is the InChIKey of 1-[(4-bromophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide?
The InChIKey is FBVIFRITLKMHJA-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29BrN2O3S/c1-16-4-5-17(2)22(14-16)18(3)25-23(27)20-10-12-26(13-11-20)30(28,29)15-19-6-8-21(24)9-7-19/h4-9,14,18,20H,10-13,15H2,1-3H3,(H,25,27)/t18-/m0/s1.
What are the key properties of 1-[(4-bromophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide?
1-[(4-bromophenyl)methylsulfonyl]-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 493.47 g/mol, XLogP of 4.49, 6 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-[(1S)-1-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 92677078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).