3-chloro-4-(chloromethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide

C13H17Cl2NO3S — CID 107090975

IUPAC3-chloro-4-(chloromethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide
SMILESCN(C1CCOCC1)S(=O)(=O)c1ccc(CCl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO3S/c1-16(11-4-6-19-7-5-11)20(17,18)12-3-2-10(9-14)13(15)8-12/h2-3,8,11H,4-7,9H2,1H3
InChIKeyLBWYZQQCZKBKAZ-UHFFFAOYSA-N
MW338.26 g/mol
LogP2.88
Rot. Bonds4

About 3-chloro-4-(chloromethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide

3-chloro-4-(chloromethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide (PubChem CID 107090975) has the molecular formula C13H17Cl2NO3S and a molecular weight of 338.26 g/mol. Its IUPAC name is 3-chloro-4-(chloromethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-(chloromethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide
PubChem CID107090975
Molecular FormulaC13H17Cl2NO3S
Molecular Weight338.26 g/mol
Exact Mass337.03
IUPAC Name3-chloro-4-(chloromethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide
SMILESCN(C1CCOCC1)S(=O)(=O)c1ccc(CCl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO3S/c1-16(11-4-6-19-7-5-11)20(17,18)12-3-2-10(9-14)13(15)8-12/h2-3,8,11H,4-7,9H2,1H3
InChIKeyLBWYZQQCZKBKAZ-UHFFFAOYSA-N
XLogP2.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 52.88
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

3-chloro-4-(hydroxymethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 107090640
5,6-dichloro-N-methyl-N-(oxan-4-yl)pyridine-3-sulfonamide
CID 64607393
3-amino-5-chloro-N,4-dimethyl-N-(oxan-4-yl)benzenesulfonamide
CID 43610678
4-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide
CID 60822991
3-chloro-4-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 107091072
3-amino-4-methoxy-N-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 43610677
2-hydroxy-5-[methyl(oxan-4-yl)sulfamoyl]benzoic acid
CID 43610875
3-amino-4-chloro-N-cyclopropyl-N-methylbenzenesulfonamide
CID 43264640
5-(chloromethyl)-N-methyl-N-(oxolan-3-yl)thiophene-3-sulfonamide
CID 82745840
3-chloro-4-(chloromethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 107091002
3-(hydroxymethyl)-4-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82744468
5-chloro-N-methyl-6-(methylamino)-N-(oxolan-3-yl)pyridine-3-sulfonamide
CID 82743810

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(chloromethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-(chloromethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide (CID 107090975) is 3-chloro-4-(chloromethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-(chloromethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-(chloromethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide is CN(C1CCOCC1)S(=O)(=O)c1ccc(CCl)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(chloromethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide?
The InChIKey is LBWYZQQCZKBKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO3S/c1-16(11-4-6-19-7-5-11)20(17,18)12-3-2-10(9-14)13(15)8-12/h2-3,8,11H,4-7,9H2,1H3.
What are the key properties of 3-chloro-4-(chloromethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide?
3-chloro-4-(chloromethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide has a molecular weight of 338.26 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(chloromethyl)-N-methyl-N-(oxan-4-yl)benzenesulfonamide is sourced from PubChem (CID 107090975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).