N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcyclohexanecarboxamide

C19H15ClF5NO3S — CID 170318807

IUPACN-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcyclohexanecarboxamide
SMILESO=C(NS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl)C1CCCCC1
InChIInChI=1S/C19H15ClF5NO3S/c20-11-7-12(21)10(16-13(22)8-14(23)17(24)18(16)25)6-15(11)30(28,29)26-19(27)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,26,27)
InChIKeyPCRCGKYHNBXCLQ-UHFFFAOYSA-N
MW467.84 g/mol
LogP5.09
Rot. Bonds4

About N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcyclohexanecarboxamide

N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcyclohexanecarboxamide (PubChem CID 170318807) has the molecular formula C19H15ClF5NO3S and a molecular weight of 467.84 g/mol. Its IUPAC name is N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcyclohexanecarboxamide
PubChem CID170318807
Molecular FormulaC19H15ClF5NO3S
Molecular Weight467.84 g/mol
Exact Mass467.04
IUPAC NameN-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcyclohexanecarboxamide
SMILESO=C(NS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl)C1CCCCC1
InChIInChI=1S/C19H15ClF5NO3S/c20-11-7-12(21)10(16-13(22)8-14(23)17(24)18(16)25)6-15(11)30(28,29)26-19(27)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,26,27)
InChIKeyPCRCGKYHNBXCLQ-UHFFFAOYSA-N
XLogP5.09
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.84
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcyclohexanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcyclohexanecarboxamide?
The IUPAC name of N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcyclohexanecarboxamide (CID 170318807) is N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcyclohexanecarboxamide.
What is the SMILES notation for N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcyclohexanecarboxamide?
The canonical SMILES for N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcyclohexanecarboxamide is O=C(NS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl)C1CCCCC1.
What is the InChIKey of N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcyclohexanecarboxamide?
The InChIKey is PCRCGKYHNBXCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF5NO3S/c20-11-7-12(21)10(16-13(22)8-14(23)17(24)18(16)25)6-15(11)30(28,29)26-19(27)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,26,27).
What are the key properties of N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcyclohexanecarboxamide?
N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcyclohexanecarboxamide has a molecular weight of 467.84 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylcyclohexanecarboxamide is sourced from PubChem (CID 170318807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).