1-[4-(bromomethyl)phenyl]sulfonyl-N-methylpiperidine-2-carboxamide

C14H19BrN2O3S — CID 65480615

IUPAC1-[4-(bromomethyl)phenyl]sulfonyl-N-methylpiperidine-2-carboxamide
SMILESCNC(=O)C1CCCCN1S(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C14H19BrN2O3S/c1-16-14(18)13-4-2-3-9-17(13)21(19,20)12-7-5-11(10-15)6-8-12/h5-8,13H,2-4,9-10H2,1H3,(H,16,18)
InChIKeyVKAQVTZZDLRFOZ-UHFFFAOYSA-N
MW375.29 g/mol
LogP1.87
Rot. Bonds4

About 1-[4-(bromomethyl)phenyl]sulfonyl-N-methylpiperidine-2-carboxamide

1-[4-(bromomethyl)phenyl]sulfonyl-N-methylpiperidine-2-carboxamide (PubChem CID 65480615) has the molecular formula C14H19BrN2O3S and a molecular weight of 375.29 g/mol. Its IUPAC name is 1-[4-(bromomethyl)phenyl]sulfonyl-N-methylpiperidine-2-carboxamide.

Molecular Properties

Compound Name1-[4-(bromomethyl)phenyl]sulfonyl-N-methylpiperidine-2-carboxamide
PubChem CID65480615
Molecular FormulaC14H19BrN2O3S
Molecular Weight375.29 g/mol
Exact Mass374.03
IUPAC Name1-[4-(bromomethyl)phenyl]sulfonyl-N-methylpiperidine-2-carboxamide
SMILESCNC(=O)C1CCCCN1S(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C14H19BrN2O3S/c1-16-14(18)13-4-2-3-9-17(13)21(19,20)12-7-5-11(10-15)6-8-12/h5-8,13H,2-4,9-10H2,1H3,(H,16,18)
InChIKeyVKAQVTZZDLRFOZ-UHFFFAOYSA-N
XLogP1.87
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carbothioamide;(2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carboxamide
CID 157080497
1-(4-bromo-3-fluorophenyl)sulfonyl-N-methylpiperidine-2-carboxamide
CID 103697332
methyl (2R)-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836498
[(2S)-1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 107858899
(2R)-N-methyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 52510875
(2S)-N-benzyl-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxamide
CID 101173679
(2S)-N-methyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 52510874
1-(4-bromophenyl)sulfonyl-N-(2-methylpropyl)piperidine-2-carboxamide
CID 24615754
1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-2-carboxylic acid
CID 45307785
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide
CID 18846703
1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-2-carboxamide
CID 4669339
N-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide
CID 47026868

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)phenyl]sulfonyl-N-methylpiperidine-2-carboxamide?
The IUPAC name of 1-[4-(bromomethyl)phenyl]sulfonyl-N-methylpiperidine-2-carboxamide (CID 65480615) is 1-[4-(bromomethyl)phenyl]sulfonyl-N-methylpiperidine-2-carboxamide.
What is the SMILES notation for 1-[4-(bromomethyl)phenyl]sulfonyl-N-methylpiperidine-2-carboxamide?
The canonical SMILES for 1-[4-(bromomethyl)phenyl]sulfonyl-N-methylpiperidine-2-carboxamide is CNC(=O)C1CCCCN1S(=O)(=O)c1ccc(CBr)cc1.
What is the InChIKey of 1-[4-(bromomethyl)phenyl]sulfonyl-N-methylpiperidine-2-carboxamide?
The InChIKey is VKAQVTZZDLRFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3S/c1-16-14(18)13-4-2-3-9-17(13)21(19,20)12-7-5-11(10-15)6-8-12/h5-8,13H,2-4,9-10H2,1H3,(H,16,18).
What are the key properties of 1-[4-(bromomethyl)phenyl]sulfonyl-N-methylpiperidine-2-carboxamide?
1-[4-(bromomethyl)phenyl]sulfonyl-N-methylpiperidine-2-carboxamide has a molecular weight of 375.29 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)phenyl]sulfonyl-N-methylpiperidine-2-carboxamide is sourced from PubChem (CID 65480615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).