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

C13H19ClFNO2S — CID 102920040

IUPAC2-(chloromethyl)-5-fluoro-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
SMILESCC(C)C(C)N(C)S(=O)(=O)c1cc(F)ccc1CCl
InChIInChI=1S/C13H19ClFNO2S/c1-9(2)10(3)16(4)19(17,18)13-7-12(15)6-5-11(13)8-14/h5-7,9-10H,8H2,1-4H3
InChIKeyIHZPLRFNNVTOHN-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.23
Rot. Bonds5

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

2-(chloromethyl)-5-fluoro-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide (PubChem CID 102920040) has the molecular formula C13H19ClFNO2S and a molecular weight of 307.82 g/mol. Its IUPAC name is 2-(chloromethyl)-5-fluoro-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-(chloromethyl)-5-fluoro-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
PubChem CID102920040
Molecular FormulaC13H19ClFNO2S
Molecular Weight307.82 g/mol
Exact Mass307.08
IUPAC Name2-(chloromethyl)-5-fluoro-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
SMILESCC(C)C(C)N(C)S(=O)(=O)c1cc(F)ccc1CCl
InChIInChI=1S/C13H19ClFNO2S/c1-9(2)10(3)16(4)19(17,18)13-7-12(15)6-5-11(13)8-14/h5-7,9-10H,8H2,1-4H3
InChIKeyIHZPLRFNNVTOHN-UHFFFAOYSA-N
XLogP3.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-5-fluoro-N-methylbenzenesulfonamide
CID 102920066
2-(chloromethyl)-N-ethyl-5-fluoro-N-methylbenzenesulfonamide
CID 102920020
2-(chloromethyl)-5-fluoro-N-methyl-N-pentylbenzenesulfonamide
CID 102920022
N-(3,3-dimethylbutan-2-yl)-5-fluoro-2-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 102919803
5-fluoro-N,N-dimethyl-2-(2-methylpropyl)benzenesulfonamide
CID 59389599
5-fluoro-N-methyl-N-propan-2-yl-2-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 102920255
2-(chloromethyl)-N-cyclopropyl-5-fluoro-N-propylbenzenesulfonamide
CID 102920018
5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentan-3-ylbenzenesulfonamide
CID 102919721
2-(chloromethyl)-N-cyclopropyl-5-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 102920088
5-fluoro-2-(methylaminomethyl)-N-(2-methylpropyl)-N-propan-2-ylbenzenesulfonamide
CID 102920651
N-(1-bromopropan-2-yl)-2,5-difluoro-N-methylbenzenesulfonamide
CID 104556434
2-(cyanomethyl)-5-fluoro-N,N-dimethylbenzenesulfonamide
CID 58126992

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-fluoro-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 2-(chloromethyl)-5-fluoro-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide (CID 102920040) is 2-(chloromethyl)-5-fluoro-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-(chloromethyl)-5-fluoro-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 2-(chloromethyl)-5-fluoro-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide is CC(C)C(C)N(C)S(=O)(=O)c1cc(F)ccc1CCl.
What is the InChIKey of 2-(chloromethyl)-5-fluoro-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide?
The InChIKey is IHZPLRFNNVTOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO2S/c1-9(2)10(3)16(4)19(17,18)13-7-12(15)6-5-11(13)8-14/h5-7,9-10H,8H2,1-4H3.
What are the key properties of 2-(chloromethyl)-5-fluoro-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide?
2-(chloromethyl)-5-fluoro-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide has a molecular weight of 307.82 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-fluoro-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 102920040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).