2,4,5-trichloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide

C16H15Cl3F3N3O2S — CID 22207721

IUPAC2,4,5-trichloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCn1nc(C(F)(F)F)cc1C1CC1)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H15Cl3F3N3O2S/c17-10-6-12(19)14(7-11(10)18)28(26,27)23-4-1-5-25-13(9-2-3-9)8-15(24-25)16(20,21)22/h6-9,23H,1-5H2
InChIKeyFWVAYJAPQKELMV-UHFFFAOYSA-N
MW476.74 g/mol
LogP5.11
Rot. Bonds7

About 2,4,5-trichloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide

2,4,5-trichloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide (PubChem CID 22207721) has the molecular formula C16H15Cl3F3N3O2S and a molecular weight of 476.74 g/mol. Its IUPAC name is 2,4,5-trichloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trichloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
PubChem CID22207721
Molecular FormulaC16H15Cl3F3N3O2S
Molecular Weight476.74 g/mol
Exact Mass474.99
IUPAC Name2,4,5-trichloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCn1nc(C(F)(F)F)cc1C1CC1)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H15Cl3F3N3O2S/c17-10-6-12(19)14(7-11(10)18)28(26,27)23-4-1-5-25-13(9-2-3-9)8-15(24-25)16(20,21)22/h6-9,23H,1-5H2
InChIKeyFWVAYJAPQKELMV-UHFFFAOYSA-N
XLogP5.11
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.74
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-ethyl-5-methylpyrazole-4-sulfonamide
CID 19581976
N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzenesulfonamide
CID 121139660
N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 121139744
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide
CID 19563954
N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 121139682
4-chloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 4769806
1-butyl-3-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea
CID 19334007
N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-methoxybenzenesulfonamide
CID 121139678
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl chloride
CID 19620718
2,4,5-trichloro-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]benzenesulfonamide
CID 122278260
N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 121139706
1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]pyrrolidine-2,5-dione
CID 19585601

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide?
The IUPAC name of 2,4,5-trichloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide (CID 22207721) is 2,4,5-trichloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 2,4,5-trichloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide?
The canonical SMILES for 2,4,5-trichloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide is O=S(=O)(NCCCn1nc(C(F)(F)F)cc1C1CC1)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2,4,5-trichloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide?
The InChIKey is FWVAYJAPQKELMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl3F3N3O2S/c17-10-6-12(19)14(7-11(10)18)28(26,27)23-4-1-5-25-13(9-2-3-9)8-15(24-25)16(20,21)22/h6-9,23H,1-5H2.
What are the key properties of 2,4,5-trichloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide?
2,4,5-trichloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide has a molecular weight of 476.74 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 22207721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).