3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide

C14H20ClNO4S — CID 82748459

IUPAC3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)C2CCOC2C)cc1CCl
InChIInChI=1S/C14H20ClNO4S/c1-10-13(6-7-20-10)16(2)21(17,18)12-4-5-14(19-3)11(8-12)9-15/h4-5,8,10,13H,6-7,9H2,1-3H3
InChIKeyHAFAYSCIZVSGGO-UHFFFAOYSA-N
MW333.84 g/mol
LogP2.23
Rot. Bonds5

About 3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide

3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide (PubChem CID 82748459) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is 3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
PubChem CID82748459
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Name3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)C2CCOC2C)cc1CCl
InChIInChI=1S/C14H20ClNO4S/c1-10-13(6-7-20-10)16(2)21(17,18)12-4-5-14(19-3)11(8-12)9-15/h4-5,8,10,13H,6-7,9H2,1-3H3
InChIKeyHAFAYSCIZVSGGO-UHFFFAOYSA-N
XLogP2.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 52.23
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

4-(chloromethyl)-2-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 102704270
4-N-methyl-4-N-(2-methyloxolan-3-yl)benzene-1,4-disulfonamide
CID 82729852
4-chloro-N-methyl-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide
CID 82736615
3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667033
3-(hydroxymethyl)-4-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82744468
4-(ethylaminomethyl)-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82729543
3-(chloromethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988218
3-(aminomethyl)-4-methoxy-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 106076121
3-(1-aminoethyl)-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82739106
2-(hydroxymethyl)-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82745252
2-(aminomethyl)-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82735715
5-(chloromethyl)-3-fluoro-N,2-dimethyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82748457

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide?
The IUPAC name of 3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide (CID 82748459) is 3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide?
The canonical SMILES for 3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(C)C2CCOC2C)cc1CCl.
What is the InChIKey of 3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide?
The InChIKey is HAFAYSCIZVSGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-10-13(6-7-20-10)16(2)21(17,18)12-4-5-14(19-3)11(8-12)9-15/h4-5,8,10,13H,6-7,9H2,1-3H3.
What are the key properties of 3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide?
3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide has a molecular weight of 333.84 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 82748459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).