1-chloro-N-(oxan-4-yl)methanesulfonamide

C6H12ClNO3S — CID 63664870

IUPAC1-chloro-N-(oxan-4-yl)methanesulfonamide
SMILESO=S(=O)(CCl)NC1CCOCC1
InChIInChI=1S/C6H12ClNO3S/c7-5-12(9,10)8-6-1-3-11-4-2-6/h6,8H,1-5H2
InChIKeyQVHQPBOHQVIBDX-UHFFFAOYSA-N
MW213.69 g/mol
LogP0.28
Rot. Bonds3

About 1-chloro-N-(oxan-4-yl)methanesulfonamide

1-chloro-N-(oxan-4-yl)methanesulfonamide (PubChem CID 63664870) has the molecular formula C6H12ClNO3S and a molecular weight of 213.69 g/mol. Its IUPAC name is 1-chloro-N-(oxan-4-yl)methanesulfonamide.

Molecular Properties

Compound Name1-chloro-N-(oxan-4-yl)methanesulfonamide
PubChem CID63664870
Molecular FormulaC6H12ClNO3S
Molecular Weight213.69 g/mol
Exact Mass213.02
IUPAC Name1-chloro-N-(oxan-4-yl)methanesulfonamide
SMILESO=S(=O)(CCl)NC1CCOCC1
InChIInChI=1S/C6H12ClNO3S/c7-5-12(9,10)8-6-1-3-11-4-2-6/h6,8H,1-5H2
InChIKeyQVHQPBOHQVIBDX-UHFFFAOYSA-N
XLogP0.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.69
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(oxan-4-yl)methanesulfonamide?
The IUPAC name of 1-chloro-N-(oxan-4-yl)methanesulfonamide (CID 63664870) is 1-chloro-N-(oxan-4-yl)methanesulfonamide.
What is the SMILES notation for 1-chloro-N-(oxan-4-yl)methanesulfonamide?
The canonical SMILES for 1-chloro-N-(oxan-4-yl)methanesulfonamide is O=S(=O)(CCl)NC1CCOCC1.
What is the InChIKey of 1-chloro-N-(oxan-4-yl)methanesulfonamide?
The InChIKey is QVHQPBOHQVIBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClNO3S/c7-5-12(9,10)8-6-1-3-11-4-2-6/h6,8H,1-5H2.
What are the key properties of 1-chloro-N-(oxan-4-yl)methanesulfonamide?
1-chloro-N-(oxan-4-yl)methanesulfonamide has a molecular weight of 213.69 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(oxan-4-yl)methanesulfonamide is sourced from PubChem (CID 63664870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).