2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide

C23H19ClF4IN3O3S — CID 68796063

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
SMILESCc1cc(NS(=O)(=O)C2CC2c2ccc(Cl)c(C(F)(F)F)c2)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIInChI=1S/C23H19ClF4IN3O3S/c1-11-7-19(21(32(2)22(11)33)30-18-6-4-13(29)9-17(18)25)31-36(34,35)20-10-14(20)12-3-5-16(24)15(8-12)23(26,27)28/h3-9,14,20,30-31H,10H2,1-2H3
InChIKeyJNYGXLJDYSNDHL-UHFFFAOYSA-N
MW655.84 g/mol
LogP6.15
Rot. Bonds6

About 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide

2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide (PubChem CID 68796063) has the molecular formula C23H19ClF4IN3O3S and a molecular weight of 655.84 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
PubChem CID68796063
Molecular FormulaC23H19ClF4IN3O3S
Molecular Weight655.84 g/mol
Exact Mass654.98
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
SMILESCc1cc(NS(=O)(=O)C2CC2c2ccc(Cl)c(C(F)(F)F)c2)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIInChI=1S/C23H19ClF4IN3O3S/c1-11-7-19(21(32(2)22(11)33)30-18-6-4-13(29)9-17(18)25)31-36(34,35)20-10-14(20)12-3-5-16(24)15(8-12)23(26,27)28/h3-9,14,20,30-31H,10H2,1-2H3
InChIKeyJNYGXLJDYSNDHL-UHFFFAOYSA-N
XLogP6.15
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.84
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide (CID 68796063) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide is Cc1cc(NS(=O)(=O)C2CC2c2ccc(Cl)c(C(F)(F)F)c2)c(Nc2ccc(I)cc2F)n(C)c1=O.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide?
The InChIKey is JNYGXLJDYSNDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF4IN3O3S/c1-11-7-19(21(32(2)22(11)33)30-18-6-4-13(29)9-17(18)25)31-36(34,35)20-10-14(20)12-3-5-16(24)15(8-12)23(26,27)28/h3-9,14,20,30-31H,10H2,1-2H3.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide?
2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide has a molecular weight of 655.84 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide is sourced from PubChem (CID 68796063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).