N-[(1R)-2-methylidene-3-oxo-1-phenylbutyl]methanesulfonamide

C12H15NO3S — CID 102397495

IUPACN-[(1R)-2-methylidene-3-oxo-1-phenylbutyl]methanesulfonamide
SMILESC=C(C(C)=O)[C@H](NS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C12H15NO3S/c1-9(10(2)14)12(13-17(3,15)16)11-7-5-4-6-8-11/h4-8,12-13H,1H2,2-3H3/t12-/m0/s1
InChIKeyVBOGOPVUBXZZPE-LBPRGKRZSA-N
MW253.32 g/mol
LogP1.42
Rot. Bonds5

About N-[(1R)-2-methylidene-3-oxo-1-phenylbutyl]methanesulfonamide

N-[(1R)-2-methylidene-3-oxo-1-phenylbutyl]methanesulfonamide (PubChem CID 102397495) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is N-[(1R)-2-methylidene-3-oxo-1-phenylbutyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1R)-2-methylidene-3-oxo-1-phenylbutyl]methanesulfonamide
PubChem CID102397495
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC NameN-[(1R)-2-methylidene-3-oxo-1-phenylbutyl]methanesulfonamide
SMILESC=C(C(C)=O)[C@H](NS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C12H15NO3S/c1-9(10(2)14)12(13-17(3,15)16)11-7-5-4-6-8-11/h4-8,12-13H,1H2,2-3H3/t12-/m0/s1
InChIKeyVBOGOPVUBXZZPE-LBPRGKRZSA-N
XLogP1.42
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-methylidene-3-oxo-1-phenylbutyl]methanesulfonamide?
The IUPAC name of N-[(1R)-2-methylidene-3-oxo-1-phenylbutyl]methanesulfonamide (CID 102397495) is N-[(1R)-2-methylidene-3-oxo-1-phenylbutyl]methanesulfonamide.
What is the SMILES notation for N-[(1R)-2-methylidene-3-oxo-1-phenylbutyl]methanesulfonamide?
The canonical SMILES for N-[(1R)-2-methylidene-3-oxo-1-phenylbutyl]methanesulfonamide is C=C(C(C)=O)[C@H](NS(C)(=O)=O)c1ccccc1.
What is the InChIKey of N-[(1R)-2-methylidene-3-oxo-1-phenylbutyl]methanesulfonamide?
The InChIKey is VBOGOPVUBXZZPE-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-9(10(2)14)12(13-17(3,15)16)11-7-5-4-6-8-11/h4-8,12-13H,1H2,2-3H3/t12-/m0/s1.
What are the key properties of N-[(1R)-2-methylidene-3-oxo-1-phenylbutyl]methanesulfonamide?
N-[(1R)-2-methylidene-3-oxo-1-phenylbutyl]methanesulfonamide has a molecular weight of 253.32 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-methylidene-3-oxo-1-phenylbutyl]methanesulfonamide is sourced from PubChem (CID 102397495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).