N-[(1-iodoazetidin-3-yl)methyl]-N-methylbenzenesulfonamide

C11H15IN2O2S — CID 139296803

IUPACN-[(1-iodoazetidin-3-yl)methyl]-N-methylbenzenesulfonamide
SMILESCN(CC1CN(I)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H15IN2O2S/c1-13(7-10-8-14(12)9-10)17(15,16)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
InChIKeyQFVPHZJBCAVTQE-UHFFFAOYSA-N
MW366.22 g/mol
LogP1.59
Rot. Bonds4

About N-[(1-iodoazetidin-3-yl)methyl]-N-methylbenzenesulfonamide

N-[(1-iodoazetidin-3-yl)methyl]-N-methylbenzenesulfonamide (PubChem CID 139296803) has the molecular formula C11H15IN2O2S and a molecular weight of 366.22 g/mol. Its IUPAC name is N-[(1-iodoazetidin-3-yl)methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1-iodoazetidin-3-yl)methyl]-N-methylbenzenesulfonamide
PubChem CID139296803
Molecular FormulaC11H15IN2O2S
Molecular Weight366.22 g/mol
Exact Mass365.99
IUPAC NameN-[(1-iodoazetidin-3-yl)methyl]-N-methylbenzenesulfonamide
SMILESCN(CC1CN(I)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H15IN2O2S/c1-13(7-10-8-14(12)9-10)17(15,16)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3
InChIKeyQFVPHZJBCAVTQE-UHFFFAOYSA-N
XLogP1.59
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1-iodoazetidin-3-yl)methyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[(1-iodoazetidin-3-yl)methyl]-N-methylbenzenesulfonamide (CID 139296803) is N-[(1-iodoazetidin-3-yl)methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1-iodoazetidin-3-yl)methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(1-iodoazetidin-3-yl)methyl]-N-methylbenzenesulfonamide is CN(CC1CN(I)C1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(1-iodoazetidin-3-yl)methyl]-N-methylbenzenesulfonamide?
The InChIKey is QFVPHZJBCAVTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2O2S/c1-13(7-10-8-14(12)9-10)17(15,16)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3.
What are the key properties of N-[(1-iodoazetidin-3-yl)methyl]-N-methylbenzenesulfonamide?
N-[(1-iodoazetidin-3-yl)methyl]-N-methylbenzenesulfonamide has a molecular weight of 366.22 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-iodoazetidin-3-yl)methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 139296803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).