4-[4-(chloromethyl)-2-methoxyphenyl]sulfonyl-1,4-thiazinane 1-oxide

C12H16ClNO4S2 — CID 102704222

IUPAC4-[4-(chloromethyl)-2-methoxyphenyl]sulfonyl-1,4-thiazinane 1-oxide
SMILESCOc1cc(CCl)ccc1S(=O)(=O)N1CCS(=O)CC1
InChIInChI=1S/C12H16ClNO4S2/c1-18-11-8-10(9-13)2-3-12(11)20(16,17)14-4-6-19(15)7-5-14/h2-3,8H,4-7,9H2,1H3
InChIKeyAXAYEXPWZOPKGU-UHFFFAOYSA-N
MW337.85 g/mol
LogP1.19
Rot. Bonds4

About 4-[4-(chloromethyl)-2-methoxyphenyl]sulfonyl-1,4-thiazinane 1-oxide

4-[4-(chloromethyl)-2-methoxyphenyl]sulfonyl-1,4-thiazinane 1-oxide (PubChem CID 102704222) has the molecular formula C12H16ClNO4S2 and a molecular weight of 337.85 g/mol. Its IUPAC name is 4-[4-(chloromethyl)-2-methoxyphenyl]sulfonyl-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-[4-(chloromethyl)-2-methoxyphenyl]sulfonyl-1,4-thiazinane 1-oxide
PubChem CID102704222
Molecular FormulaC12H16ClNO4S2
Molecular Weight337.85 g/mol
Exact Mass337.02
IUPAC Name4-[4-(chloromethyl)-2-methoxyphenyl]sulfonyl-1,4-thiazinane 1-oxide
SMILESCOc1cc(CCl)ccc1S(=O)(=O)N1CCS(=O)CC1
InChIInChI=1S/C12H16ClNO4S2/c1-18-11-8-10(9-13)2-3-12(11)20(16,17)14-4-6-19(15)7-5-14/h2-3,8H,4-7,9H2,1H3
InChIKeyAXAYEXPWZOPKGU-UHFFFAOYSA-N
XLogP1.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 51.19
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

1-[4-(chloromethyl)-2-methoxyphenyl]sulfonylpiperidine
CID 102704166
[4-(azocan-1-ylsulfonyl)-3-methoxyphenyl]methanol
CID 102703936
4-(chloromethyl)-2-methoxy-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 102704201
4-(chloromethyl)-N-(cyclopropylmethyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 102704233
4-(chloromethyl)-N-cyclopentyl-2-methoxy-N-methylbenzenesulfonamide
CID 102704178
1-(5-ethyl-2-methoxyphenyl)sulfonylpyrrolidine
CID 6457843
1-(2,4-dimethoxyphenyl)sulfonyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 19684107
4-(chloromethyl)-N-(cyclopentylmethyl)-2-methoxy-N-methylbenzenesulfonamide
CID 102704246
[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605335
1-(2-methoxy-4-nitrosophenyl)sulfonylpiperidine
CID 88572074
1-[3-methoxy-4-(3-methylpiperidin-1-yl)sulfonylphenyl]-N-methylmethanamine
CID 102704312
1-[2-bromo-4-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine
CID 103541208

Frequently Asked Questions

What is the IUPAC name of 4-[4-(chloromethyl)-2-methoxyphenyl]sulfonyl-1,4-thiazinane 1-oxide?
The IUPAC name of 4-[4-(chloromethyl)-2-methoxyphenyl]sulfonyl-1,4-thiazinane 1-oxide (CID 102704222) is 4-[4-(chloromethyl)-2-methoxyphenyl]sulfonyl-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-[4-(chloromethyl)-2-methoxyphenyl]sulfonyl-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-[4-(chloromethyl)-2-methoxyphenyl]sulfonyl-1,4-thiazinane 1-oxide is COc1cc(CCl)ccc1S(=O)(=O)N1CCS(=O)CC1.
What is the InChIKey of 4-[4-(chloromethyl)-2-methoxyphenyl]sulfonyl-1,4-thiazinane 1-oxide?
The InChIKey is AXAYEXPWZOPKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S2/c1-18-11-8-10(9-13)2-3-12(11)20(16,17)14-4-6-19(15)7-5-14/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 4-[4-(chloromethyl)-2-methoxyphenyl]sulfonyl-1,4-thiazinane 1-oxide?
4-[4-(chloromethyl)-2-methoxyphenyl]sulfonyl-1,4-thiazinane 1-oxide has a molecular weight of 337.85 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(chloromethyl)-2-methoxyphenyl]sulfonyl-1,4-thiazinane 1-oxide is sourced from PubChem (CID 102704222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).