2-(chloromethyl)-5-fluoro-N-methyl-N-pentylbenzenesulfonamide

C13H19ClFNO2S — CID 102920022

IUPAC2-(chloromethyl)-5-fluoro-N-methyl-N-pentylbenzenesulfonamide
SMILESCCCCCN(C)S(=O)(=O)c1cc(F)ccc1CCl
InChIInChI=1S/C13H19ClFNO2S/c1-3-4-5-8-16(2)19(17,18)13-9-12(15)7-6-11(13)10-14/h6-7,9H,3-5,8,10H2,1-2H3
InChIKeyMRUSNEPQZOBGRK-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.38
Rot. Bonds7

About 2-(chloromethyl)-5-fluoro-N-methyl-N-pentylbenzenesulfonamide

2-(chloromethyl)-5-fluoro-N-methyl-N-pentylbenzenesulfonamide (PubChem CID 102920022) 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-pentylbenzenesulfonamide.

Molecular Properties

Compound Name2-(chloromethyl)-5-fluoro-N-methyl-N-pentylbenzenesulfonamide
PubChem CID102920022
Molecular FormulaC13H19ClFNO2S
Molecular Weight307.82 g/mol
Exact Mass307.08
IUPAC Name2-(chloromethyl)-5-fluoro-N-methyl-N-pentylbenzenesulfonamide
SMILESCCCCCN(C)S(=O)(=O)c1cc(F)ccc1CCl
InChIInChI=1S/C13H19ClFNO2S/c1-3-4-5-8-16(2)19(17,18)13-9-12(15)7-6-11(13)10-14/h6-7,9H,3-5,8,10H2,1-2H3
InChIKeyMRUSNEPQZOBGRK-UHFFFAOYSA-N
XLogP3.38
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide
CID 102919704
2-(chloromethyl)-N-ethyl-5-fluoro-N-methylbenzenesulfonamide
CID 102920020
N-butyl-2-(ethylaminomethyl)-5-fluoro-N-methylbenzenesulfonamide
CID 102920241
2-(chloromethyl)-N-cyclopropyl-5-fluoro-N-propylbenzenesulfonamide
CID 102920018
2-(chloromethyl)-5-fluoro-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 102920040
2-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)-5-fluoro-N-methylbenzenesulfonamide
CID 102920066
3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-pentylbenzenesulfonamide
CID 81435105
N-[3-(dimethylamino)propyl]-5-fluoro-N-methyl-2-(methylaminomethyl)benzenesulfonamide
CID 102920795
N-butyl-4-chloro-2-fluoro-N-methylbenzenesulfonamide
CID 78786983
4-bromo-2-ethyl-N-methyl-N-pentylbenzenesulfonamide
CID 3592900
2-(chloromethyl)-N-cyclopropyl-5-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 102920088
5-fluoro-N-methyl-2-(methylaminomethyl)-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 102920881

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-fluoro-N-methyl-N-pentylbenzenesulfonamide?
The IUPAC name of 2-(chloromethyl)-5-fluoro-N-methyl-N-pentylbenzenesulfonamide (CID 102920022) is 2-(chloromethyl)-5-fluoro-N-methyl-N-pentylbenzenesulfonamide.
What is the SMILES notation for 2-(chloromethyl)-5-fluoro-N-methyl-N-pentylbenzenesulfonamide?
The canonical SMILES for 2-(chloromethyl)-5-fluoro-N-methyl-N-pentylbenzenesulfonamide is CCCCCN(C)S(=O)(=O)c1cc(F)ccc1CCl.
What is the InChIKey of 2-(chloromethyl)-5-fluoro-N-methyl-N-pentylbenzenesulfonamide?
The InChIKey is MRUSNEPQZOBGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO2S/c1-3-4-5-8-16(2)19(17,18)13-9-12(15)7-6-11(13)10-14/h6-7,9H,3-5,8,10H2,1-2H3.
What are the key properties of 2-(chloromethyl)-5-fluoro-N-methyl-N-pentylbenzenesulfonamide?
2-(chloromethyl)-5-fluoro-N-methyl-N-pentylbenzenesulfonamide has a molecular weight of 307.82 g/mol, XLogP of 3.38, 7 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-pentylbenzenesulfonamide is sourced from PubChem (CID 102920022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).