N-[3-(3-bromo-2-oxopiperidin-1-yl)propyl]methanesulfonamide

C9H17BrN2O3S — CID 106339440

IUPACN-[3-(3-bromo-2-oxopiperidin-1-yl)propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCN1CCCC(Br)C1=O
InChIInChI=1S/C9H17BrN2O3S/c1-16(14,15)11-5-3-7-12-6-2-4-8(10)9(12)13/h8,11H,2-7H2,1H3
InChIKeyYZFGQFIFXBSRAI-UHFFFAOYSA-N
MW313.22 g/mol
LogP0.31
Rot. Bonds5

About N-[3-(3-bromo-2-oxopiperidin-1-yl)propyl]methanesulfonamide

N-[3-(3-bromo-2-oxopiperidin-1-yl)propyl]methanesulfonamide (PubChem CID 106339440) has the molecular formula C9H17BrN2O3S and a molecular weight of 313.22 g/mol. Its IUPAC name is N-[3-(3-bromo-2-oxopiperidin-1-yl)propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(3-bromo-2-oxopiperidin-1-yl)propyl]methanesulfonamide
PubChem CID106339440
Molecular FormulaC9H17BrN2O3S
Molecular Weight313.22 g/mol
Exact Mass312.01
IUPAC NameN-[3-(3-bromo-2-oxopiperidin-1-yl)propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCN1CCCC(Br)C1=O
InChIInChI=1S/C9H17BrN2O3S/c1-16(14,15)11-5-3-7-12-6-2-4-8(10)9(12)13/h8,11H,2-7H2,1H3
InChIKeyYZFGQFIFXBSRAI-UHFFFAOYSA-N
XLogP0.31
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3-(cyclopropylamino)-2-oxopyrrolidin-1-yl]propyl]methanesulfonamide
CID 106338480
3-bromo-1-hex-5-ynylpiperidin-2-one
CID 106211576
1-[3-(cyclopropylamino)propyl]-3-methylpiperidin-2-one
CID 104679985
3-bromo-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]piperidin-2-one
CID 23114648
N-[3-(2-iminopyrrolidin-1-yl)propyl]methanesulfonamide
CID 106337064
3-bromo-1-(2-methylprop-2-enyl)piperidin-2-one
CID 114619151
N-[3-(4-propan-2-ylpiperidin-1-yl)propyl]methanesulfonamide
CID 59542595
N-[3-(3-oxo-9-azabicyclo[3.3.1]nonan-9-yl)propyl]methanesulfonamide
CID 106338262
3-bromo-1-(5-methylhexyl)pyrrolidin-2-one
CID 115326986
N-[3-[1-(1-methylpiperidin-3-yl)ethylamino]propyl]methanesulfonamide
CID 103776667
1-[3-(methanesulfonamido)propyl]-5-oxopyrrolidine-3-carboxylic acid
CID 106332650
N-[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]methanesulfonamide
CID 106339803

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-bromo-2-oxopiperidin-1-yl)propyl]methanesulfonamide?
The IUPAC name of N-[3-(3-bromo-2-oxopiperidin-1-yl)propyl]methanesulfonamide (CID 106339440) is N-[3-(3-bromo-2-oxopiperidin-1-yl)propyl]methanesulfonamide.
What is the SMILES notation for N-[3-(3-bromo-2-oxopiperidin-1-yl)propyl]methanesulfonamide?
The canonical SMILES for N-[3-(3-bromo-2-oxopiperidin-1-yl)propyl]methanesulfonamide is CS(=O)(=O)NCCCN1CCCC(Br)C1=O.
What is the InChIKey of N-[3-(3-bromo-2-oxopiperidin-1-yl)propyl]methanesulfonamide?
The InChIKey is YZFGQFIFXBSRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrN2O3S/c1-16(14,15)11-5-3-7-12-6-2-4-8(10)9(12)13/h8,11H,2-7H2,1H3.
What are the key properties of N-[3-(3-bromo-2-oxopiperidin-1-yl)propyl]methanesulfonamide?
N-[3-(3-bromo-2-oxopiperidin-1-yl)propyl]methanesulfonamide has a molecular weight of 313.22 g/mol, XLogP of 0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-bromo-2-oxopiperidin-1-yl)propyl]methanesulfonamide is sourced from PubChem (CID 106339440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).