3-bromo-5-(chloromethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide

C12H17BrClNO3S — CID 102701357

IUPAC3-bromo-5-(chloromethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
SMILESCOC(C)CNS(=O)(=O)c1cc(CCl)cc(Br)c1C
InChIInChI=1S/C12H17BrClNO3S/c1-8(18-3)7-15-19(16,17)12-5-10(6-14)4-11(13)9(12)2/h4-5,8,15H,6-7H2,1-3H3
InChIKeyQHJDTPMVLKLXFT-UHFFFAOYSA-N
MW370.70 g/mol
LogP2.81
Rot. Bonds6

About 3-bromo-5-(chloromethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide

3-bromo-5-(chloromethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide (PubChem CID 102701357) has the molecular formula C12H17BrClNO3S and a molecular weight of 370.70 g/mol. Its IUPAC name is 3-bromo-5-(chloromethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-5-(chloromethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
PubChem CID102701357
Molecular FormulaC12H17BrClNO3S
Molecular Weight370.70 g/mol
Exact Mass368.98
IUPAC Name3-bromo-5-(chloromethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
SMILESCOC(C)CNS(=O)(=O)c1cc(CCl)cc(Br)c1C
InChIInChI=1S/C12H17BrClNO3S/c1-8(18-3)7-15-19(16,17)12-5-10(6-14)4-11(13)9(12)2/h4-5,8,15H,6-7H2,1-3H3
InChIKeyQHJDTPMVLKLXFT-UHFFFAOYSA-N
XLogP2.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.70
LogP ≤ 52.81
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

3-bromo-5-(hydroxymethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
CID 102701305
5-(aminomethyl)-N-(2-methoxypropyl)-2,3-dimethylbenzenesulfonamide
CID 102701453
3-bromo-N-(2-ethoxypropyl)-2-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106078735
5-bromo-3-(chloromethyl)-2-fluoro-N-(2-methoxypropyl)benzenesulfonamide
CID 102701391
2-bromo-N-(2-methoxypropyl)-4-methylbenzenesulfonamide
CID 102697677
3-amino-5-chloro-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
CID 102694349
5-bromo-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
CID 102697631
2,5-dibromo-N-(3-chloro-2-methylpropyl)-4-methylbenzenesulfonamide
CID 81327843
2,5-dichloro-3-(chloromethyl)-N-(2-methoxypropyl)benzenesulfonamide
CID 102701374
3-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide
CID 81488279
2,5-dibromo-N-(2-ethoxypropyl)-4-methylbenzenesulfonamide
CID 113258209
2,4-dichloro-3-(chloromethyl)-N-(2-methoxypropyl)benzenesulfonamide
CID 102701358

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(chloromethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide?
The IUPAC name of 3-bromo-5-(chloromethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide (CID 102701357) is 3-bromo-5-(chloromethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-5-(chloromethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 3-bromo-5-(chloromethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide is COC(C)CNS(=O)(=O)c1cc(CCl)cc(Br)c1C.
What is the InChIKey of 3-bromo-5-(chloromethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide?
The InChIKey is QHJDTPMVLKLXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO3S/c1-8(18-3)7-15-19(16,17)12-5-10(6-14)4-11(13)9(12)2/h4-5,8,15H,6-7H2,1-3H3.
What are the key properties of 3-bromo-5-(chloromethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide?
3-bromo-5-(chloromethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide has a molecular weight of 370.70 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(chloromethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 102701357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).