3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide

C12H18ClNO3S2 — CID 112667033

IUPAC3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CCSC)cc1CCl
InChIInChI=1S/C12H18ClNO3S2/c1-14(6-7-18-3)19(15,16)11-4-5-12(17-2)10(8-11)9-13/h4-5,8H,6-7,9H2,1-3H3
InChIKeyKZIVEEZRBAXGBV-UHFFFAOYSA-N
MW323.87 g/mol
LogP2.42
Rot. Bonds7

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

3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide (PubChem CID 112667033) has the molecular formula C12H18ClNO3S2 and a molecular weight of 323.87 g/mol. Its IUPAC name is 3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
PubChem CID112667033
Molecular FormulaC12H18ClNO3S2
Molecular Weight323.87 g/mol
Exact Mass323.04
IUPAC Name3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CCSC)cc1CCl
InChIInChI=1S/C12H18ClNO3S2/c1-14(6-7-18-3)19(15,16)11-4-5-12(17-2)10(8-11)9-13/h4-5,8H,6-7,9H2,1-3H3
InChIKeyKZIVEEZRBAXGBV-UHFFFAOYSA-N
XLogP2.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.87
LogP ≤ 52.42
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

3-(chloromethyl)-4-methoxy-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988218
4-ethoxy-N-methyl-3-(methylaminomethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115988407
3-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667066
3-(aminomethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667293
4-chloro-3-(ethylaminomethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115988345
2-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667071
3-amino-N,4-dimethyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112656600
2-chloro-N-methyl-N-(2-methylsulfanylethyl)quinoline-6-sulfonamide
CID 115985763
N-(2-chloroethyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 106441904
3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82748459
2-(2-chloroethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115988176
5-(3-aminoprop-1-ynyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115986958

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
The IUPAC name of 3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide (CID 112667033) is 3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide.
What is the SMILES notation for 3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
The canonical SMILES for 3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(C)CCSC)cc1CCl.
What is the InChIKey of 3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
The InChIKey is KZIVEEZRBAXGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3S2/c1-14(6-7-18-3)19(15,16)11-4-5-12(17-2)10(8-11)9-13/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of 3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
3-(chloromethyl)-4-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide has a molecular weight of 323.87 g/mol, XLogP of 2.42, 7 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-methylsulfanylethyl)benzenesulfonamide is sourced from PubChem (CID 112667033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).