2-chloro-N-(3-imidazol-1-ylpropyl)-5-(trifluoromethyl)benzenesulfonamide

C13H13ClF3N3O2S — CID 4837002

IUPAC2-chloro-N-(3-imidazol-1-ylpropyl)-5-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCCn1ccnc1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C13H13ClF3N3O2S/c14-11-3-2-10(13(15,16)17)8-12(11)23(21,22)19-4-1-6-20-7-5-18-9-20/h2-3,5,7-9,19H,1,4,6H2
InChIKeyPVBAZYKOMQHEOR-UHFFFAOYSA-N
MW367.78 g/mol
LogP2.92
Rot. Bonds6

About 2-chloro-N-(3-imidazol-1-ylpropyl)-5-(trifluoromethyl)benzenesulfonamide

2-chloro-N-(3-imidazol-1-ylpropyl)-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 4837002) has the molecular formula C13H13ClF3N3O2S and a molecular weight of 367.78 g/mol. Its IUPAC name is 2-chloro-N-(3-imidazol-1-ylpropyl)-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(3-imidazol-1-ylpropyl)-5-(trifluoromethyl)benzenesulfonamide
PubChem CID4837002
Molecular FormulaC13H13ClF3N3O2S
Molecular Weight367.78 g/mol
Exact Mass367.04
IUPAC Name2-chloro-N-(3-imidazol-1-ylpropyl)-5-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCCn1ccnc1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C13H13ClF3N3O2S/c14-11-3-2-10(13(15,16)17)8-12(11)23(21,22)19-4-1-6-20-7-5-18-9-20/h2-3,5,7-9,19H,1,4,6H2
InChIKeyPVBAZYKOMQHEOR-UHFFFAOYSA-N
XLogP2.92
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.78
LogP ≤ 52.92
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 2-chloro-N-(3-imidazol-1-ylpropyl)-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-(3-imidazol-1-ylpropyl)-5-(trifluoromethyl)benzenesulfonamide (CID 4837002) is 2-chloro-N-(3-imidazol-1-ylpropyl)-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(3-imidazol-1-ylpropyl)-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-(3-imidazol-1-ylpropyl)-5-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCCCn1ccnc1)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-(3-imidazol-1-ylpropyl)-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is PVBAZYKOMQHEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3O2S/c14-11-3-2-10(13(15,16)17)8-12(11)23(21,22)19-4-1-6-20-7-5-18-9-20/h2-3,5,7-9,19H,1,4,6H2.
What are the key properties of 2-chloro-N-(3-imidazol-1-ylpropyl)-5-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-(3-imidazol-1-ylpropyl)-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 367.78 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-imidazol-1-ylpropyl)-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 4837002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).