2-chloro-N-pentyl-4-(trifluoromethyl)benzenesulfonamide

C12H15ClF3NO2S — CID 21064453

IUPAC2-chloro-N-pentyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCCCCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H15ClF3NO2S/c1-2-3-4-7-17-20(18,19)11-6-5-9(8-10(11)13)12(14,15)16/h5-6,8,17H,2-4,7H2,1H3
InChIKeyBLKIJHBQYBIUQO-UHFFFAOYSA-N
MW329.77 g/mol
LogP3.83
Rot. Bonds6

About 2-chloro-N-pentyl-4-(trifluoromethyl)benzenesulfonamide

2-chloro-N-pentyl-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 21064453) has the molecular formula C12H15ClF3NO2S and a molecular weight of 329.77 g/mol. Its IUPAC name is 2-chloro-N-pentyl-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-pentyl-4-(trifluoromethyl)benzenesulfonamide
PubChem CID21064453
Molecular FormulaC12H15ClF3NO2S
Molecular Weight329.77 g/mol
Exact Mass329.05
IUPAC Name2-chloro-N-pentyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCCCCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H15ClF3NO2S/c1-2-3-4-7-17-20(18,19)11-6-5-9(8-10(11)13)12(14,15)16/h5-6,8,17H,2-4,7H2,1H3
InChIKeyBLKIJHBQYBIUQO-UHFFFAOYSA-N
XLogP3.83
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.77
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-4-(trifluoromethyl)benzenesulfonamide
CID 2773925
2-chloro-N-methyl-5-(trifluoromethyl)benzene-1-sulfonamide
CID 738768
N-[2-(3-chlorophenyl)ethyl]-4-fluorobenzenesulfonamide
CID 897615
4-chloro-N-propyl-3-(trifluoromethyl)benzenesulfonamide
CID 2443168
N-(4-Chloro-6,6,6-trifluorohexyl)-p-toluenesulfonamide
CID 102232565
N-[2-(4-chlorophenyl)-2-fluoroethyl]-4-methylbenzenesulfonamide
CID 121371930
N-[2-(3-chlorophenyl)ethyl]benzenesulfonamide
CID 4548013
N-[(3-chlorophenyl)methyl]-4-methylbenzenesulfonamide
CID 2117580
2-chloro-N-propyl-5-(trifluoromethyl)benzene-1-sulfonamide
CID 2416398
US12202790, Example 27
CID 146256295
N-(1-chloro-2,2,2-trifluoroethyl)-4-methylbenzenesulfonamide
CID 53260977
4-(2-Aminoethyl)-2-chlorobenzenesulfonyl fluoride
CID 90954501

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-pentyl-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-pentyl-4-(trifluoromethyl)benzenesulfonamide (CID 21064453) is 2-chloro-N-pentyl-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-pentyl-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-pentyl-4-(trifluoromethyl)benzenesulfonamide is CCCCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-N-pentyl-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BLKIJHBQYBIUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NO2S/c1-2-3-4-7-17-20(18,19)11-6-5-9(8-10(11)13)12(14,15)16/h5-6,8,17H,2-4,7H2,1H3.
What are the key properties of 2-chloro-N-pentyl-4-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-pentyl-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 329.77 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-pentyl-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 21064453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).