N-[2-[(2-oxooxolan-3-ylidene)methyl]phenyl]methanesulfonamide

C12H13NO4S — CID 139627463

IUPACN-[2-[(2-oxooxolan-3-ylidene)methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1C=C1CCOC1=O
InChIInChI=1S/C12H13NO4S/c1-18(15,16)13-11-5-3-2-4-9(11)8-10-6-7-17-12(10)14/h2-5,8,13H,6-7H2,1H3
InChIKeyRTAVEUHLCMWYDN-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.39
Rot. Bonds3

About N-[2-[(2-oxooxolan-3-ylidene)methyl]phenyl]methanesulfonamide

N-[2-[(2-oxooxolan-3-ylidene)methyl]phenyl]methanesulfonamide (PubChem CID 139627463) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is N-[2-[(2-oxooxolan-3-ylidene)methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2-oxooxolan-3-ylidene)methyl]phenyl]methanesulfonamide
PubChem CID139627463
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC NameN-[2-[(2-oxooxolan-3-ylidene)methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1C=C1CCOC1=O
InChIInChI=1S/C12H13NO4S/c1-18(15,16)13-11-5-3-2-4-9(11)8-10-6-7-17-12(10)14/h2-5,8,13H,6-7H2,1H3
InChIKeyRTAVEUHLCMWYDN-UHFFFAOYSA-N
XLogP1.39
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[(2-oxooxolan-3-ylidene)methyl]phenyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-oxooxolan-3-ylidene)methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[(2-oxooxolan-3-ylidene)methyl]phenyl]methanesulfonamide (CID 139627463) is N-[2-[(2-oxooxolan-3-ylidene)methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(2-oxooxolan-3-ylidene)methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[(2-oxooxolan-3-ylidene)methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccccc1C=C1CCOC1=O.
What is the InChIKey of N-[2-[(2-oxooxolan-3-ylidene)methyl]phenyl]methanesulfonamide?
The InChIKey is RTAVEUHLCMWYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-18(15,16)13-11-5-3-2-4-9(11)8-10-6-7-17-12(10)14/h2-5,8,13H,6-7H2,1H3.
What are the key properties of N-[2-[(2-oxooxolan-3-ylidene)methyl]phenyl]methanesulfonamide?
N-[2-[(2-oxooxolan-3-ylidene)methyl]phenyl]methanesulfonamide has a molecular weight of 267.31 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-oxooxolan-3-ylidene)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 139627463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).