5-(chloromethyl)-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide

C13H18ClNO4S — CID 82744947

IUPAC5-(chloromethyl)-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
SMILESCOc1ccc(CCl)cc1S(=O)(=O)N(C)C1CCOC1
InChIInChI=1S/C13H18ClNO4S/c1-15(11-5-6-19-9-11)20(16,17)13-7-10(8-14)3-4-12(13)18-2/h3-4,7,11H,5-6,8-9H2,1-2H3
InChIKeyNEDLTVCIZVDHAO-UHFFFAOYSA-N
MW319.81 g/mol
LogP1.84
Rot. Bonds5

About 5-(chloromethyl)-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide

5-(chloromethyl)-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide (PubChem CID 82744947) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 5-(chloromethyl)-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-(chloromethyl)-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
PubChem CID82744947
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name5-(chloromethyl)-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
SMILESCOc1ccc(CCl)cc1S(=O)(=O)N(C)C1CCOC1
InChIInChI=1S/C13H18ClNO4S/c1-15(11-5-6-19-9-11)20(16,17)13-7-10(8-14)3-4-12(13)18-2/h3-4,7,11H,5-6,8-9H2,1-2H3
InChIKeyNEDLTVCIZVDHAO-UHFFFAOYSA-N
XLogP1.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(chloromethyl)-N,2-dimethyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82744473
5-bromo-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 78947897
4-(chloromethyl)-N-cyclopentyl-2-methoxy-N-methylbenzenesulfonamide
CID 102704178
1-[4-(chloromethyl)phenyl]-N-methyl-N-(oxolan-3-yl)methanesulfonamide
CID 82745962
3-(hydroxymethyl)-4-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82744468
3-(chloromethyl)-2,4-difluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82745508
5-bromo-3-(chloromethyl)-2-fluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82745729
4-(chloromethyl)-2-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 102704270
2-ethyl-N-methyl-5-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide
CID 82748707
2-bromo-N-methyl-5-(methylaminomethyl)-N-(oxolan-3-yl)benzenesulfonamide
CID 82746071
5-(chloromethyl)-N-methyl-N-(oxolan-3-yl)thiophene-3-sulfonamide
CID 82745840
4-(hydroxymethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82745836

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide?
The IUPAC name of 5-(chloromethyl)-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide (CID 82744947) is 5-(chloromethyl)-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 5-(chloromethyl)-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide?
The canonical SMILES for 5-(chloromethyl)-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide is COc1ccc(CCl)cc1S(=O)(=O)N(C)C1CCOC1.
What is the InChIKey of 5-(chloromethyl)-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide?
The InChIKey is NEDLTVCIZVDHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-15(11-5-6-19-9-11)20(16,17)13-7-10(8-14)3-4-12(13)18-2/h3-4,7,11H,5-6,8-9H2,1-2H3.
What are the key properties of 5-(chloromethyl)-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide?
5-(chloromethyl)-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide has a molecular weight of 319.81 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 82744947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).