5-bromo-3-(chloromethyl)-2-fluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide

C12H14BrClFNO3S — CID 82745729

IUPAC5-bromo-3-(chloromethyl)-2-fluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
SMILESCN(C1CCOC1)S(=O)(=O)c1cc(Br)cc(CCl)c1F
InChIInChI=1S/C12H14BrClFNO3S/c1-16(10-2-3-19-7-10)20(17,18)11-5-9(13)4-8(6-14)12(11)15/h4-5,10H,2-3,6-7H2,1H3
InChIKeyKRWQZCARMRBBOW-UHFFFAOYSA-N
MW386.67 g/mol
LogP2.74
Rot. Bonds4

About 5-bromo-3-(chloromethyl)-2-fluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide

5-bromo-3-(chloromethyl)-2-fluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide (PubChem CID 82745729) has the molecular formula C12H14BrClFNO3S and a molecular weight of 386.67 g/mol. Its IUPAC name is 5-bromo-3-(chloromethyl)-2-fluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-3-(chloromethyl)-2-fluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
PubChem CID82745729
Molecular FormulaC12H14BrClFNO3S
Molecular Weight386.67 g/mol
Exact Mass384.96
IUPAC Name5-bromo-3-(chloromethyl)-2-fluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
SMILESCN(C1CCOC1)S(=O)(=O)c1cc(Br)cc(CCl)c1F
InChIInChI=1S/C12H14BrClFNO3S/c1-16(10-2-3-19-7-10)20(17,18)11-5-9(13)4-8(6-14)12(11)15/h4-5,10H,2-3,6-7H2,1H3
InChIKeyKRWQZCARMRBBOW-UHFFFAOYSA-N
XLogP2.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.67
LogP ≤ 52.74
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-(chloromethyl)-2,4-difluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82745508
5-(chloromethyl)-N,2-dimethyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82744473
2,4-dichloro-3-fluoro-N-methyl-N-[(3R)-oxolan-3-yl]benzenesulfonamide
CID 99858909
5-(chloromethyl)-N,2-dimethyl-N-(oxolan-3-yl)thiophene-3-sulfonamide
CID 82746154
4-bromo-N,2-dimethyl-N-[(3R)-oxolan-3-yl]benzenesulfonamide
CID 99634312
2-amino-5-bromo-N-methyl-N-(oxolan-3-yl)pyridine-3-sulfonamide
CID 113278224
5-bromo-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 78947897
5-(chloromethyl)-2-methoxy-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82744947
5-amino-2-fluoro-N,4-dimethyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82740574
5-(chloromethyl)-N-methyl-N-(oxolan-3-yl)thiophene-3-sulfonamide
CID 82745840
5-(aminomethyl)-2,4-dichloro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82745272
5-amino-2-ethyl-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82741698

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(chloromethyl)-2-fluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide?
The IUPAC name of 5-bromo-3-(chloromethyl)-2-fluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide (CID 82745729) is 5-bromo-3-(chloromethyl)-2-fluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 5-bromo-3-(chloromethyl)-2-fluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide?
The canonical SMILES for 5-bromo-3-(chloromethyl)-2-fluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide is CN(C1CCOC1)S(=O)(=O)c1cc(Br)cc(CCl)c1F.
What is the InChIKey of 5-bromo-3-(chloromethyl)-2-fluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide?
The InChIKey is KRWQZCARMRBBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFNO3S/c1-16(10-2-3-19-7-10)20(17,18)11-5-9(13)4-8(6-14)12(11)15/h4-5,10H,2-3,6-7H2,1H3.
What are the key properties of 5-bromo-3-(chloromethyl)-2-fluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide?
5-bromo-3-(chloromethyl)-2-fluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide has a molecular weight of 386.67 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(chloromethyl)-2-fluoro-N-methyl-N-(oxolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 82745729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).