1-[(3-bromophenyl)methylsulfonyl]-N-pentan-2-ylpiperidine-4-carboxamide

C18H27BrN2O3S — CID 43876056

IUPAC1-[(3-bromophenyl)methylsulfonyl]-N-pentan-2-ylpiperidine-4-carboxamide
SMILESCCCC(C)NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1
InChIInChI=1S/C18H27BrN2O3S/c1-3-5-14(2)20-18(22)16-8-10-21(11-9-16)25(23,24)13-15-6-4-7-17(19)12-15/h4,6-7,12,14,16H,3,5,8-11,13H2,1-2H3,(H,20,22)
InChIKeySKLMCZLFNQHYAA-UHFFFAOYSA-N
MW431.40 g/mol
LogP3.30
Rot. Bonds7

About 1-[(3-bromophenyl)methylsulfonyl]-N-pentan-2-ylpiperidine-4-carboxamide

1-[(3-bromophenyl)methylsulfonyl]-N-pentan-2-ylpiperidine-4-carboxamide (PubChem CID 43876056) has the molecular formula C18H27BrN2O3S and a molecular weight of 431.40 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methylsulfonyl]-N-pentan-2-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3-bromophenyl)methylsulfonyl]-N-pentan-2-ylpiperidine-4-carboxamide
PubChem CID43876056
Molecular FormulaC18H27BrN2O3S
Molecular Weight431.40 g/mol
Exact Mass430.09
IUPAC Name1-[(3-bromophenyl)methylsulfonyl]-N-pentan-2-ylpiperidine-4-carboxamide
SMILESCCCC(C)NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1
InChIInChI=1S/C18H27BrN2O3S/c1-3-5-14(2)20-18(22)16-8-10-21(11-9-16)25(23,24)13-15-6-4-7-17(19)12-15/h4,6-7,12,14,16H,3,5,8-11,13H2,1-2H3,(H,20,22)
InChIKeySKLMCZLFNQHYAA-UHFFFAOYSA-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-[(4-bromophenyl)methylsulfonyl]-N-[(2S)-pentan-2-yl]piperidine-4-carboxamide
CID 28569428
1-[(3-bromophenyl)methylsulfonyl]-N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]piperidine-4-carboxamide
CID 99939801
1-[(3-bromophenyl)methylsulfonyl]-N-[(1S)-1-(4-methoxyphenyl)propyl]piperidine-4-carboxamide
CID 28635610
N-(4-acetamidophenyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 38013728
1-benzylsulfonyl-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide
CID 29204152
1-[(3-bromophenyl)methylsulfonyl]-N-(3-propan-2-yloxyphenyl)piperidine-4-carboxamide
CID 28633746
1-[(2-fluorophenyl)methylsulfonyl]-N-[(2S)-pentan-2-yl]piperidine-4-carboxamide
CID 92802478
1-[(3-bromophenyl)methylsulfonyl]-N-(3,4-dimethylphenyl)piperidine-4-carboxamide
CID 43908931
1-[(3-bromophenyl)methylsulfonyl]-N-(3-chloro-2-methylphenyl)piperidine-4-carboxamide
CID 43910160
[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 43876992
[1-[(3-bromophenyl)methylsulfonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46772551
1-[(3-bromophenyl)methylsulfonyl]-N-(3-ethoxyphenyl)piperidine-4-carboxamide
CID 28565911

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methylsulfonyl]-N-pentan-2-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[(3-bromophenyl)methylsulfonyl]-N-pentan-2-ylpiperidine-4-carboxamide (CID 43876056) is 1-[(3-bromophenyl)methylsulfonyl]-N-pentan-2-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[(3-bromophenyl)methylsulfonyl]-N-pentan-2-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[(3-bromophenyl)methylsulfonyl]-N-pentan-2-ylpiperidine-4-carboxamide is CCCC(C)NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1.
What is the InChIKey of 1-[(3-bromophenyl)methylsulfonyl]-N-pentan-2-ylpiperidine-4-carboxamide?
The InChIKey is SKLMCZLFNQHYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O3S/c1-3-5-14(2)20-18(22)16-8-10-21(11-9-16)25(23,24)13-15-6-4-7-17(19)12-15/h4,6-7,12,14,16H,3,5,8-11,13H2,1-2H3,(H,20,22).
What are the key properties of 1-[(3-bromophenyl)methylsulfonyl]-N-pentan-2-ylpiperidine-4-carboxamide?
1-[(3-bromophenyl)methylsulfonyl]-N-pentan-2-ylpiperidine-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-[(3-bromophenyl)methylsulfonyl]-N-pentan-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 43876056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).