4-(bromomethyl)-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide

C14H20BrNO3S — CID 65481628

IUPAC4-(bromomethyl)-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCOCC1)S(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C14H20BrNO3S/c1-16(11-13-6-8-19-9-7-13)20(17,18)14-4-2-12(10-15)3-5-14/h2-5,13H,6-11H2,1H3
InChIKeyDETMSFFWKQVBCT-UHFFFAOYSA-N
MW362.29 g/mol
LogP2.63
Rot. Bonds5

About 4-(bromomethyl)-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide

4-(bromomethyl)-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide (PubChem CID 65481628) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is 4-(bromomethyl)-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
PubChem CID65481628
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC Name4-(bromomethyl)-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCOCC1)S(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C14H20BrNO3S/c1-16(11-13-6-8-19-9-7-13)20(17,18)14-4-2-12(10-15)3-5-14/h2-5,13H,6-11H2,1H3
InChIKeyDETMSFFWKQVBCT-UHFFFAOYSA-N
XLogP2.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.63
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

4-methoxy-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 110752470
3,4-difluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 91905238
4-(bromomethyl)-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 65481629
4-[4-(bromomethyl)phenyl]sulfonyloxane
CID 69403919
4-N-(cyclopropylmethyl)-4-N-methylbenzene-1,4-disulfonamide
CID 47291841
N-(cyclopropylmethyl)-4-hydrazinyl-N-methylbenzenesulfonamide
CID 60985675
4-(2-aminoethyl)-N-(cyclobutylmethyl)-N-methylbenzenesulfonamide
CID 62854746
2-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63713361
N-methyl-N-(oxan-4-ylmethyl)thiophene-2-sulfonamide
CID 91905220
N-methyl-4-(methylaminomethyl)-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 63705715
N-(cyclopentylmethyl)-4-hydrazinyl-N-methylbenzenesulfonamide
CID 55248102
3-[methyl(oxan-4-ylmethyl)sulfamoyl]benzenecarbothioamide
CID 63706866

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-(bromomethyl)-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide (CID 65481628) is 4-(bromomethyl)-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-(bromomethyl)-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-(bromomethyl)-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide is CN(CC1CCOCC1)S(=O)(=O)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
The InChIKey is DETMSFFWKQVBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-16(11-13-6-8-19-9-7-13)20(17,18)14-4-2-12(10-15)3-5-14/h2-5,13H,6-11H2,1H3.
What are the key properties of 4-(bromomethyl)-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
4-(bromomethyl)-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide has a molecular weight of 362.29 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 65481628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).