4-chloro-N-[3-(2-methylimidazol-1-yl)propyl]-2-(trifluoromethyl)benzenesulfonamide

C14H15ClF3N3O2S — CID 55819840

IUPAC4-chloro-N-[3-(2-methylimidazol-1-yl)propyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCc1nccn1CCCNS(=O)(=O)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H15ClF3N3O2S/c1-10-19-6-8-21(10)7-2-5-20-24(22,23)13-4-3-11(15)9-12(13)14(16,17)18/h3-4,6,8-9,20H,2,5,7H2,1H3
InChIKeyKYSINFWHYNMELB-UHFFFAOYSA-N
MW381.81 g/mol
LogP3.23
Rot. Bonds6

About 4-chloro-N-[3-(2-methylimidazol-1-yl)propyl]-2-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[3-(2-methylimidazol-1-yl)propyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 55819840) has the molecular formula C14H15ClF3N3O2S and a molecular weight of 381.81 g/mol. Its IUPAC name is 4-chloro-N-[3-(2-methylimidazol-1-yl)propyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-(2-methylimidazol-1-yl)propyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID55819840
Molecular FormulaC14H15ClF3N3O2S
Molecular Weight381.81 g/mol
Exact Mass381.05
IUPAC Name4-chloro-N-[3-(2-methylimidazol-1-yl)propyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCc1nccn1CCCNS(=O)(=O)c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H15ClF3N3O2S/c1-10-19-6-8-21(10)7-2-5-20-24(22,23)13-4-3-11(15)9-12(13)14(16,17)18/h3-4,6,8-9,20H,2,5,7H2,1H3
InChIKeyKYSINFWHYNMELB-UHFFFAOYSA-N
XLogP3.23
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.81
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(2-methylimidazol-1-yl)propyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-(2-methylimidazol-1-yl)propyl]-2-(trifluoromethyl)benzenesulfonamide (CID 55819840) is 4-chloro-N-[3-(2-methylimidazol-1-yl)propyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-(2-methylimidazol-1-yl)propyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-(2-methylimidazol-1-yl)propyl]-2-(trifluoromethyl)benzenesulfonamide is Cc1nccn1CCCNS(=O)(=O)c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 4-chloro-N-[3-(2-methylimidazol-1-yl)propyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KYSINFWHYNMELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N3O2S/c1-10-19-6-8-21(10)7-2-5-20-24(22,23)13-4-3-11(15)9-12(13)14(16,17)18/h3-4,6,8-9,20H,2,5,7H2,1H3.
What are the key properties of 4-chloro-N-[3-(2-methylimidazol-1-yl)propyl]-2-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[3-(2-methylimidazol-1-yl)propyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 381.81 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(2-methylimidazol-1-yl)propyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 55819840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).