4-[5-(3-chloro-4-ethynylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide

C18H10ClF4N3O2S — CID 18677778

IUPAC4-[5-(3-chloro-4-ethynylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide
SMILESC#Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)c(F)c2)cc1Cl
InChIInChI=1S/C18H10ClF4N3O2S/c1-2-10-3-4-11(7-13(10)19)15-9-17(18(21,22)23)25-26(15)12-5-6-16(14(20)8-12)29(24,27)28/h1,3-9H,(H2,24,27,28)
InChIKeyVPFBLAFJJZZDSJ-UHFFFAOYSA-N
MW443.81 g/mol
LogP3.98
Rot. Bonds3

About 4-[5-(3-chloro-4-ethynylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide

4-[5-(3-chloro-4-ethynylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide (PubChem CID 18677778) has the molecular formula C18H10ClF4N3O2S and a molecular weight of 443.81 g/mol. Its IUPAC name is 4-[5-(3-chloro-4-ethynylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[5-(3-chloro-4-ethynylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide
PubChem CID18677778
Molecular FormulaC18H10ClF4N3O2S
Molecular Weight443.81 g/mol
Exact Mass443.01
IUPAC Name4-[5-(3-chloro-4-ethynylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide
SMILESC#Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)c(F)c2)cc1Cl
InChIInChI=1S/C18H10ClF4N3O2S/c1-2-10-3-4-11(7-13(10)19)15-9-17(18(21,22)23)25-26(15)12-5-6-16(14(20)8-12)29(24,27)28/h1,3-9H,(H2,24,27,28)
InChIKeyVPFBLAFJJZZDSJ-UHFFFAOYSA-N
XLogP3.98
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.81
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-chloro-4-ethynylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide?
The IUPAC name of 4-[5-(3-chloro-4-ethynylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide (CID 18677778) is 4-[5-(3-chloro-4-ethynylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[5-(3-chloro-4-ethynylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-[5-(3-chloro-4-ethynylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide is C#Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)c(F)c2)cc1Cl.
What is the InChIKey of 4-[5-(3-chloro-4-ethynylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide?
The InChIKey is VPFBLAFJJZZDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF4N3O2S/c1-2-10-3-4-11(7-13(10)19)15-9-17(18(21,22)23)25-26(15)12-5-6-16(14(20)8-12)29(24,27)28/h1,3-9H,(H2,24,27,28).
What are the key properties of 4-[5-(3-chloro-4-ethynylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide?
4-[5-(3-chloro-4-ethynylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide has a molecular weight of 443.81 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-chloro-4-ethynylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 18677778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).