3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-pentylbenzenesulfonamide

C14H21ClFNO2S — CID 81435105

IUPAC3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-pentylbenzenesulfonamide
SMILESCCCCCN(C)S(=O)(=O)c1cc(C)c(F)c(CCl)c1
InChIInChI=1S/C14H21ClFNO2S/c1-4-5-6-7-17(3)20(18,19)13-8-11(2)14(16)12(9-13)10-15/h8-9H,4-7,10H2,1-3H3
InChIKeyGQIYBKYOBFRYRI-UHFFFAOYSA-N
MW321.85 g/mol
LogP3.68
Rot. Bonds7

About 3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-pentylbenzenesulfonamide

3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-pentylbenzenesulfonamide (PubChem CID 81435105) has the molecular formula C14H21ClFNO2S and a molecular weight of 321.85 g/mol. Its IUPAC name is 3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-pentylbenzenesulfonamide.

Molecular Properties

Compound Name3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-pentylbenzenesulfonamide
PubChem CID81435105
Molecular FormulaC14H21ClFNO2S
Molecular Weight321.85 g/mol
Exact Mass321.10
IUPAC Name3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-pentylbenzenesulfonamide
SMILESCCCCCN(C)S(=O)(=O)c1cc(C)c(F)c(CCl)c1
InChIInChI=1S/C14H21ClFNO2S/c1-4-5-6-7-17(3)20(18,19)13-8-11(2)14(16)12(9-13)10-15/h8-9H,4-7,10H2,1-3H3
InChIKeyGQIYBKYOBFRYRI-UHFFFAOYSA-N
XLogP3.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 53.68
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

N-[3-(dimethylamino)propyl]-4-fluoro-3-(hydroxymethyl)-N,5-dimethylbenzenesulfonamide
CID 81427216
3-(chloromethyl)-N-(cyclopentylmethyl)-4-fluoro-N,5-dimethylbenzenesulfonamide
CID 81427428
2-(chloromethyl)-5-fluoro-N-methyl-N-pentylbenzenesulfonamide
CID 102920022
3-(aminomethyl)-4-fluoro-N-(3-methoxypropyl)-N,5-dimethylbenzenesulfonamide
CID 81435429
4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112666946
3-(aminomethyl)-N-butyl-N-cyclopropyl-4-fluoro-5-methylbenzenesulfonamide
CID 81427943
3-(aminomethyl)-4-fluoro-5-methyl-N,N-dipropylbenzenesulfonamide
CID 81435108
3-(chloromethyl)-N-(cyclopropylmethyl)-4-fluoro-5-methyl-N-propan-2-ylbenzenesulfonamide
CID 81427421
1-N,3-N-dimethyl-1-N,3-N-dioctadecylbenzene-1,3-disulfonamide
CID 168911420
4-bromo-N-butyl-N,3-dimethylbenzenesulfonamide
CID 54917653
N-(5-chloropentyl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107329442
4-amino-2,6-difluoro-N-methyl-N-pentylbenzenesulfonamide
CID 54888877

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-pentylbenzenesulfonamide?
The IUPAC name of 3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-pentylbenzenesulfonamide (CID 81435105) is 3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-pentylbenzenesulfonamide.
What is the SMILES notation for 3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-pentylbenzenesulfonamide?
The canonical SMILES for 3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-pentylbenzenesulfonamide is CCCCCN(C)S(=O)(=O)c1cc(C)c(F)c(CCl)c1.
What is the InChIKey of 3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-pentylbenzenesulfonamide?
The InChIKey is GQIYBKYOBFRYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFNO2S/c1-4-5-6-7-17(3)20(18,19)13-8-11(2)14(16)12(9-13)10-15/h8-9H,4-7,10H2,1-3H3.
What are the key properties of 3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-pentylbenzenesulfonamide?
3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-pentylbenzenesulfonamide has a molecular weight of 321.85 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-pentylbenzenesulfonamide is sourced from PubChem (CID 81435105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).