2-bromo-N-(1-propylsulfonylpiperidin-4-yl)butanamide

C12H23BrN2O3S — CID 62854305

IUPAC2-bromo-N-(1-propylsulfonylpiperidin-4-yl)butanamide
SMILESCCCS(=O)(=O)N1CCC(NC(=O)C(Br)CC)CC1
InChIInChI=1S/C12H23BrN2O3S/c1-3-9-19(17,18)15-7-5-10(6-8-15)14-12(16)11(13)4-2/h10-11H,3-9H2,1-2H3,(H,14,16)
InChIKeyCDMQMLGKZNIOTL-UHFFFAOYSA-N
MW355.30 g/mol
LogP1.48
Rot. Bonds6

About 2-bromo-N-(1-propylsulfonylpiperidin-4-yl)butanamide

2-bromo-N-(1-propylsulfonylpiperidin-4-yl)butanamide (PubChem CID 62854305) has the molecular formula C12H23BrN2O3S and a molecular weight of 355.30 g/mol. Its IUPAC name is 2-bromo-N-(1-propylsulfonylpiperidin-4-yl)butanamide.

Molecular Properties

Compound Name2-bromo-N-(1-propylsulfonylpiperidin-4-yl)butanamide
PubChem CID62854305
Molecular FormulaC12H23BrN2O3S
Molecular Weight355.30 g/mol
Exact Mass354.06
IUPAC Name2-bromo-N-(1-propylsulfonylpiperidin-4-yl)butanamide
SMILESCCCS(=O)(=O)N1CCC(NC(=O)C(Br)CC)CC1
InChIInChI=1S/C12H23BrN2O3S/c1-3-9-19(17,18)15-7-5-10(6-8-15)14-12(16)11(13)4-2/h10-11H,3-9H2,1-2H3,(H,14,16)
InChIKeyCDMQMLGKZNIOTL-UHFFFAOYSA-N
XLogP1.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 51.48
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

2-chloro-N-(1-propylsulfonylpiperidin-4-yl)propanamide
CID 43696323
(2S)-2-amino-3,3-dimethyl-N-(1-propylsulfonylpiperidin-4-yl)butanamide
CID 61154783
2-chloro-N-(1-propylsulfonylpiperidin-4-yl)acetamide
CID 43425928
2-bromo-N-(1-ethylsulfonylpiperidin-4-yl)-3-methylbutanamide
CID 61251555
1-cycloheptyl-3-(1-propylsulfonylpiperidin-4-yl)urea
CID 86992837
2-(propan-2-ylamino)-N-(1-propylsulfonylpiperidin-4-yl)acetamide
CID 60841652
3-(aminomethyl)-N-(1-propylsulfonylpiperidin-4-yl)pentanamide
CID 81071434
4-oxo-4-[(1-propylsulfonylpiperidin-4-yl)amino]butanoic acid
CID 60940483
N-[1-(2-chloroethylsulfonyl)piperidin-4-yl]-2-methylpropanamide
CID 107651086
1-(2,2-dimethylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)urea
CID 110823075
ethyl N-[3-methyl-1-oxo-1-[(1-propylsulfonylpiperidin-4-yl)amino]butan-2-yl]carbamate
CID 55694270
N-(1-butylsulfonylpiperidin-4-yl)cyclopropanecarboxamide
CID 110823079

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1-propylsulfonylpiperidin-4-yl)butanamide?
The IUPAC name of 2-bromo-N-(1-propylsulfonylpiperidin-4-yl)butanamide (CID 62854305) is 2-bromo-N-(1-propylsulfonylpiperidin-4-yl)butanamide.
What is the SMILES notation for 2-bromo-N-(1-propylsulfonylpiperidin-4-yl)butanamide?
The canonical SMILES for 2-bromo-N-(1-propylsulfonylpiperidin-4-yl)butanamide is CCCS(=O)(=O)N1CCC(NC(=O)C(Br)CC)CC1.
What is the InChIKey of 2-bromo-N-(1-propylsulfonylpiperidin-4-yl)butanamide?
The InChIKey is CDMQMLGKZNIOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrN2O3S/c1-3-9-19(17,18)15-7-5-10(6-8-15)14-12(16)11(13)4-2/h10-11H,3-9H2,1-2H3,(H,14,16).
What are the key properties of 2-bromo-N-(1-propylsulfonylpiperidin-4-yl)butanamide?
2-bromo-N-(1-propylsulfonylpiperidin-4-yl)butanamide has a molecular weight of 355.30 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1-propylsulfonylpiperidin-4-yl)butanamide is sourced from PubChem (CID 62854305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).