3-(chloromethyl)-N-(cyclopentylmethyl)-4-fluoro-N,5-dimethylbenzenesulfonamide

C15H21ClFNO2S — CID 81427428

IUPAC3-(chloromethyl)-N-(cyclopentylmethyl)-4-fluoro-N,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)CC2CCCC2)cc(CCl)c1F
InChIInChI=1S/C15H21ClFNO2S/c1-11-7-14(8-13(9-16)15(11)17)21(19,20)18(2)10-12-5-3-4-6-12/h7-8,12H,3-6,9-10H2,1-2H3
InChIKeyZTJYVTAXFCELPA-UHFFFAOYSA-N
MW333.86 g/mol
LogP3.68
Rot. Bonds5

About 3-(chloromethyl)-N-(cyclopentylmethyl)-4-fluoro-N,5-dimethylbenzenesulfonamide

3-(chloromethyl)-N-(cyclopentylmethyl)-4-fluoro-N,5-dimethylbenzenesulfonamide (PubChem CID 81427428) has the molecular formula C15H21ClFNO2S and a molecular weight of 333.86 g/mol. Its IUPAC name is 3-(chloromethyl)-N-(cyclopentylmethyl)-4-fluoro-N,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-(chloromethyl)-N-(cyclopentylmethyl)-4-fluoro-N,5-dimethylbenzenesulfonamide
PubChem CID81427428
Molecular FormulaC15H21ClFNO2S
Molecular Weight333.86 g/mol
Exact Mass333.10
IUPAC Name3-(chloromethyl)-N-(cyclopentylmethyl)-4-fluoro-N,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)CC2CCCC2)cc(CCl)c1F
InChIInChI=1S/C15H21ClFNO2S/c1-11-7-14(8-13(9-16)15(11)17)21(19,20)18(2)10-12-5-3-4-6-12/h7-8,12H,3-6,9-10H2,1-2H3
InChIKeyZTJYVTAXFCELPA-UHFFFAOYSA-N
XLogP3.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 53.68
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

N-(cyclobutylmethyl)-4-fluoro-N,3-dimethyl-5-(methylaminomethyl)benzenesulfonamide
CID 81428132
N-(cyclopropylmethyl)-4-fluoro-3-(hydroxymethyl)-N,5-dimethylbenzenesulfonamide
CID 81434987
3-(chloromethyl)-N-(cyclopropylmethyl)-4-fluoro-5-methyl-N-propan-2-ylbenzenesulfonamide
CID 81427421
3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-pentylbenzenesulfonamide
CID 81435105
4-bromo-N-(cyclopentylmethyl)-N,3-dimethylbenzenesulfonamide
CID 62067489
2-bromo-5-(chloromethyl)-N-(cyclopentylmethyl)-N,3-dimethylbenzenesulfonamide
CID 114363627
4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 81435842
3-amino-4-fluoro-N,5-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 115421434
4-chloro-3-(chloromethyl)-N-cyclopentyl-5-fluoro-N-methylbenzenesulfonamide
CID 81458331
1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-2-methylpyrrolidine
CID 81435413
3-chloro-N-(cyclopentylmethyl)-4-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 107090781
3-(chloromethyl)-N,4-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79308821

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-(cyclopentylmethyl)-4-fluoro-N,5-dimethylbenzenesulfonamide?
The IUPAC name of 3-(chloromethyl)-N-(cyclopentylmethyl)-4-fluoro-N,5-dimethylbenzenesulfonamide (CID 81427428) is 3-(chloromethyl)-N-(cyclopentylmethyl)-4-fluoro-N,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-(chloromethyl)-N-(cyclopentylmethyl)-4-fluoro-N,5-dimethylbenzenesulfonamide?
The canonical SMILES for 3-(chloromethyl)-N-(cyclopentylmethyl)-4-fluoro-N,5-dimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)N(C)CC2CCCC2)cc(CCl)c1F.
What is the InChIKey of 3-(chloromethyl)-N-(cyclopentylmethyl)-4-fluoro-N,5-dimethylbenzenesulfonamide?
The InChIKey is ZTJYVTAXFCELPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO2S/c1-11-7-14(8-13(9-16)15(11)17)21(19,20)18(2)10-12-5-3-4-6-12/h7-8,12H,3-6,9-10H2,1-2H3.
What are the key properties of 3-(chloromethyl)-N-(cyclopentylmethyl)-4-fluoro-N,5-dimethylbenzenesulfonamide?
3-(chloromethyl)-N-(cyclopentylmethyl)-4-fluoro-N,5-dimethylbenzenesulfonamide has a molecular weight of 333.86 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-(cyclopentylmethyl)-4-fluoro-N,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 81427428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).