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

C14H22ClNO3S — CID 102704201

IUPAC4-(chloromethyl)-2-methoxy-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
SMILESCOc1cc(CCl)ccc1S(=O)(=O)N(C)C(C)C(C)C
InChIInChI=1S/C14H22ClNO3S/c1-10(2)11(3)16(4)20(17,18)14-7-6-12(9-15)8-13(14)19-5/h6-8,10-11H,9H2,1-5H3
InChIKeyQHKCTBMZVJJWHT-UHFFFAOYSA-N
MW319.85 g/mol
LogP3.10
Rot. Bonds6

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

4-(chloromethyl)-2-methoxy-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide (PubChem CID 102704201) has the molecular formula C14H22ClNO3S and a molecular weight of 319.85 g/mol. Its IUPAC name is 4-(chloromethyl)-2-methoxy-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(chloromethyl)-2-methoxy-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
PubChem CID102704201
Molecular FormulaC14H22ClNO3S
Molecular Weight319.85 g/mol
Exact Mass319.10
IUPAC Name4-(chloromethyl)-2-methoxy-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
SMILESCOc1cc(CCl)ccc1S(=O)(=O)N(C)C(C)C(C)C
InChIInChI=1S/C14H22ClNO3S/c1-10(2)11(3)16(4)20(17,18)14-7-6-12(9-15)8-13(14)19-5/h6-8,10-11H,9H2,1-5H3
InChIKeyQHKCTBMZVJJWHT-UHFFFAOYSA-N
XLogP3.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.85
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-N-(cyclopropylmethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 102704233
4-(chloromethyl)-N-cyclopentyl-2-methoxy-N-methylbenzenesulfonamide
CID 102704178
4-(chloromethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 102704211
2-methoxy-N-methyl-4-(methylaminomethyl)-N-propan-2-ylbenzenesulfonamide
CID 102704328
4-(chloromethyl)-N-(cyclopentylmethyl)-2-methoxy-N-methylbenzenesulfonamide
CID 102704246
4-(chloromethyl)-2-methoxy-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 102704190
4-(chloromethyl)-2-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 102704270
4-(hydroxymethyl)-2-methoxy-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 102703965
1-[4-(chloromethyl)-2-methoxyphenyl]sulfonylpiperidine
CID 102704166
[5-(chloromethyl)-2-methoxyphenyl] N,N-dimethylsulfamate
CID 21044514
4-[4-(chloromethyl)-2-methoxyphenyl]sulfonyl-1,4-thiazinane 1-oxide
CID 102704222
N-ethyl-4-(ethylaminomethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 102704364

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-methoxy-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 4-(chloromethyl)-2-methoxy-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide (CID 102704201) is 4-(chloromethyl)-2-methoxy-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(chloromethyl)-2-methoxy-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(chloromethyl)-2-methoxy-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide is COc1cc(CCl)ccc1S(=O)(=O)N(C)C(C)C(C)C.
What is the InChIKey of 4-(chloromethyl)-2-methoxy-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide?
The InChIKey is QHKCTBMZVJJWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO3S/c1-10(2)11(3)16(4)20(17,18)14-7-6-12(9-15)8-13(14)19-5/h6-8,10-11H,9H2,1-5H3.
What are the key properties of 4-(chloromethyl)-2-methoxy-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide?
4-(chloromethyl)-2-methoxy-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide has a molecular weight of 319.85 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-methoxy-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 102704201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).