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

C14H20ClNO4S — CID 102704270

IUPAC4-(chloromethyl)-2-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
SMILESCOc1cc(CCl)ccc1S(=O)(=O)N(C)C1CCOC1C
InChIInChI=1S/C14H20ClNO4S/c1-10-12(6-7-20-10)16(2)21(17,18)14-5-4-11(9-15)8-13(14)19-3/h4-5,8,10,12H,6-7,9H2,1-3H3
InChIKeyXJVRHXKTFDUNRX-UHFFFAOYSA-N
MW333.84 g/mol
LogP2.23
Rot. Bonds5

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

4-(chloromethyl)-2-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide (PubChem CID 102704270) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is 4-(chloromethyl)-2-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(chloromethyl)-2-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
PubChem CID102704270
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Name4-(chloromethyl)-2-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
SMILESCOc1cc(CCl)ccc1S(=O)(=O)N(C)C1CCOC1C
InChIInChI=1S/C14H20ClNO4S/c1-10-12(6-7-20-10)16(2)21(17,18)14-5-4-11(9-15)8-13(14)19-3/h4-5,8,10,12H,6-7,9H2,1-3H3
InChIKeyXJVRHXKTFDUNRX-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)-N-cyclopentyl-2-methoxy-N-methylbenzenesulfonamide
CID 102704178
3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82748459
5-(chloromethyl)-3-fluoro-N,2-dimethyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82748457
4-(chloromethyl)-N-(cyclopentylmethyl)-2-methoxy-N-methylbenzenesulfonamide
CID 102704246
2-fluoro-N-methyl-4-(methylaminomethyl)-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82748477
4-(chloromethyl)-N-(cyclopropylmethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 102704233
4-(chloromethyl)-2-methoxy-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 102704201
5-(chloromethyl)-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82744947
5-(chloromethyl)-N-methyl-N-(2-methyloxolan-3-yl)thiophene-2-sulfonamide
CID 82745504
2-fluoro-N-methyl-5-(methylaminomethyl)-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82749260
4-(chloromethyl)-2-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 102704190
2-(aminomethyl)-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82735715

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide?
The IUPAC name of 4-(chloromethyl)-2-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide (CID 102704270) is 4-(chloromethyl)-2-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-(chloromethyl)-2-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-(chloromethyl)-2-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide is COc1cc(CCl)ccc1S(=O)(=O)N(C)C1CCOC1C.
What is the InChIKey of 4-(chloromethyl)-2-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide?
The InChIKey is XJVRHXKTFDUNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-10-12(6-7-20-10)16(2)21(17,18)14-5-4-11(9-15)8-13(14)19-3/h4-5,8,10,12H,6-7,9H2,1-3H3.
What are the key properties of 4-(chloromethyl)-2-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide?
4-(chloromethyl)-2-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 4-(chloromethyl)-2-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 102704270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).