4-(chloromethyl)-N-(2-methoxypropyl)-3-methylbenzenesulfonamide

C12H18ClNO3S — CID 112737391

IUPAC4-(chloromethyl)-N-(2-methoxypropyl)-3-methylbenzenesulfonamide
SMILESCOC(C)CNS(=O)(=O)c1ccc(CCl)c(C)c1
InChIInChI=1S/C12H18ClNO3S/c1-9-6-12(5-4-11(9)7-13)18(15,16)14-8-10(2)17-3/h4-6,10,14H,7-8H2,1-3H3
InChIKeyZDNWEIQIDHSIBQ-UHFFFAOYSA-N
MW291.80 g/mol
LogP2.05
Rot. Bonds6

About 4-(chloromethyl)-N-(2-methoxypropyl)-3-methylbenzenesulfonamide

4-(chloromethyl)-N-(2-methoxypropyl)-3-methylbenzenesulfonamide (PubChem CID 112737391) has the molecular formula C12H18ClNO3S and a molecular weight of 291.80 g/mol. Its IUPAC name is 4-(chloromethyl)-N-(2-methoxypropyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-(chloromethyl)-N-(2-methoxypropyl)-3-methylbenzenesulfonamide
PubChem CID112737391
Molecular FormulaC12H18ClNO3S
Molecular Weight291.80 g/mol
Exact Mass291.07
IUPAC Name4-(chloromethyl)-N-(2-methoxypropyl)-3-methylbenzenesulfonamide
SMILESCOC(C)CNS(=O)(=O)c1ccc(CCl)c(C)c1
InChIInChI=1S/C12H18ClNO3S/c1-9-6-12(5-4-11(9)7-13)18(15,16)14-8-10(2)17-3/h4-6,10,14H,7-8H2,1-3H3
InChIKeyZDNWEIQIDHSIBQ-UHFFFAOYSA-N
XLogP2.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxypropyl)-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 102697438
5-(2-methoxypropylsulfamoyl)-2-methylbenzoic acid
CID 102695710
4-(hydroxymethyl)-3-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 112737375
4-methoxy-N-(2-methoxypropyl)-3-(methylaminomethyl)benzenesulfonamide
CID 102701447
4-fluoro-N-(2-methoxypropyl)-3-(methylaminomethyl)benzenesulfonamide
CID 102701544
3-chloro-4-cyano-N-(2-methoxypropyl)benzenesulfonamide
CID 102697592
3-fluoro-N-(2-methoxypropyl)benzenesulfonamide
CID 102697449
N-(2-methoxypropyl)-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 102697434
2,5-dichloro-3-(chloromethyl)-N-(2-methoxypropyl)benzenesulfonamide
CID 102701374
2-iodo-5-(2-methoxypropylsulfamoyl)benzoic acid
CID 102695735
4-bromo-N-(2,2-dimethoxyethyl)-3-methylbenzenesulfonamide
CID 60707811
4-fluoro-N-(2-methoxypropyl)-3-(propylaminomethyl)benzenesulfonamide
CID 102701601

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-(2-methoxypropyl)-3-methylbenzenesulfonamide?
The IUPAC name of 4-(chloromethyl)-N-(2-methoxypropyl)-3-methylbenzenesulfonamide (CID 112737391) is 4-(chloromethyl)-N-(2-methoxypropyl)-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-(chloromethyl)-N-(2-methoxypropyl)-3-methylbenzenesulfonamide?
The canonical SMILES for 4-(chloromethyl)-N-(2-methoxypropyl)-3-methylbenzenesulfonamide is COC(C)CNS(=O)(=O)c1ccc(CCl)c(C)c1.
What is the InChIKey of 4-(chloromethyl)-N-(2-methoxypropyl)-3-methylbenzenesulfonamide?
The InChIKey is ZDNWEIQIDHSIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3S/c1-9-6-12(5-4-11(9)7-13)18(15,16)14-8-10(2)17-3/h4-6,10,14H,7-8H2,1-3H3.
What are the key properties of 4-(chloromethyl)-N-(2-methoxypropyl)-3-methylbenzenesulfonamide?
4-(chloromethyl)-N-(2-methoxypropyl)-3-methylbenzenesulfonamide has a molecular weight of 291.80 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-(2-methoxypropyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 112737391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).