2-(chloromethyl)-N-(2-methoxypropyl)-N-methylbenzenesulfonamide

C12H18ClNO3S — CID 112754693

IUPAC2-(chloromethyl)-N-(2-methoxypropyl)-N-methylbenzenesulfonamide
SMILESCOC(C)CN(C)S(=O)(=O)c1ccccc1CCl
InChIInChI=1S/C12H18ClNO3S/c1-10(17-3)9-14(2)18(15,16)12-7-5-4-6-11(12)8-13/h4-7,10H,8-9H2,1-3H3
InChIKeyZTZRURRWEPSNFI-UHFFFAOYSA-N
MW291.80 g/mol
LogP2.08
Rot. Bonds6

About 2-(chloromethyl)-N-(2-methoxypropyl)-N-methylbenzenesulfonamide

2-(chloromethyl)-N-(2-methoxypropyl)-N-methylbenzenesulfonamide (PubChem CID 112754693) has the molecular formula C12H18ClNO3S and a molecular weight of 291.80 g/mol. Its IUPAC name is 2-(chloromethyl)-N-(2-methoxypropyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-(chloromethyl)-N-(2-methoxypropyl)-N-methylbenzenesulfonamide
PubChem CID112754693
Molecular FormulaC12H18ClNO3S
Molecular Weight291.80 g/mol
Exact Mass291.07
IUPAC Name2-(chloromethyl)-N-(2-methoxypropyl)-N-methylbenzenesulfonamide
SMILESCOC(C)CN(C)S(=O)(=O)c1ccccc1CCl
InChIInChI=1S/C12H18ClNO3S/c1-10(17-3)9-14(2)18(15,16)12-7-5-4-6-11(12)8-13/h4-7,10H,8-9H2,1-3H3
InChIKeyZTZRURRWEPSNFI-UHFFFAOYSA-N
XLogP2.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 52.08
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

2-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 79858438
2-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667071
2-[methyl(2-methylpropyl)sulfamoyl]benzenesulfonyl chloride
CID 43272185
N-(2-chloropropyl)-2-fluoro-N-methylbenzenesulfonamide
CID 63397262
2-(chloromethyl)-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
CID 102998550
2-(chloromethyl)-N-methyl-N-propan-2-ylaniline
CID 28946352
4-amino-N-(2-methoxypropyl)-N,3-dimethylbenzenesulfonamide
CID 112754384
2-(aminomethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 54947074
N-(2-hydroxypropyl)-N-methylnaphthalene-1-sulfonamide
CID 115902788
2,3-dichloro-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
CID 55060829
N-methyl-2-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 81067996
2-(chloromethyl)-N-ethyl-5-fluoro-N-methylbenzenesulfonamide
CID 102920020

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-(2-methoxypropyl)-N-methylbenzenesulfonamide?
The IUPAC name of 2-(chloromethyl)-N-(2-methoxypropyl)-N-methylbenzenesulfonamide (CID 112754693) is 2-(chloromethyl)-N-(2-methoxypropyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-(chloromethyl)-N-(2-methoxypropyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 2-(chloromethyl)-N-(2-methoxypropyl)-N-methylbenzenesulfonamide is COC(C)CN(C)S(=O)(=O)c1ccccc1CCl.
What is the InChIKey of 2-(chloromethyl)-N-(2-methoxypropyl)-N-methylbenzenesulfonamide?
The InChIKey is ZTZRURRWEPSNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3S/c1-10(17-3)9-14(2)18(15,16)12-7-5-4-6-11(12)8-13/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 2-(chloromethyl)-N-(2-methoxypropyl)-N-methylbenzenesulfonamide?
2-(chloromethyl)-N-(2-methoxypropyl)-N-methylbenzenesulfonamide has a molecular weight of 291.80 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-(2-methoxypropyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 112754693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).