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

C17H12ClF5N2O3S2 — CID 170318829

IUPACN-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylthiomorpholine-4-carboxamide
SMILESO=C(NS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl)N1CCSCC1
InChIInChI=1S/C17H12ClF5N2O3S2/c18-9-6-10(19)8(14-11(20)7-12(21)15(22)16(14)23)5-13(9)30(27,28)24-17(26)25-1-3-29-4-2-25/h5-7H,1-4H2,(H,24,26)
InChIKeyASFWLYVPPYUAQC-UHFFFAOYSA-N
MW486.87 g/mol
LogP4.15
Rot. Bonds3

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

N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylthiomorpholine-4-carboxamide (PubChem CID 170318829) has the molecular formula C17H12ClF5N2O3S2 and a molecular weight of 486.87 g/mol. Its IUPAC name is N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylthiomorpholine-4-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylthiomorpholine-4-carboxamide
PubChem CID170318829
Molecular FormulaC17H12ClF5N2O3S2
Molecular Weight486.87 g/mol
Exact Mass485.99
IUPAC NameN-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylthiomorpholine-4-carboxamide
SMILESO=C(NS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl)N1CCSCC1
InChIInChI=1S/C17H12ClF5N2O3S2/c18-9-6-10(19)8(14-11(20)7-12(21)15(22)16(14)23)5-13(9)30(27,28)24-17(26)25-1-3-29-4-2-25/h5-7H,1-4H2,(H,24,26)
InChIKeyASFWLYVPPYUAQC-UHFFFAOYSA-N
XLogP4.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.87
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylthiomorpholine-4-carboxamide?
The IUPAC name of N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylthiomorpholine-4-carboxamide (CID 170318829) is N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylthiomorpholine-4-carboxamide.
What is the SMILES notation for N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylthiomorpholine-4-carboxamide?
The canonical SMILES for N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylthiomorpholine-4-carboxamide is O=C(NS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl)N1CCSCC1.
What is the InChIKey of N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylthiomorpholine-4-carboxamide?
The InChIKey is ASFWLYVPPYUAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF5N2O3S2/c18-9-6-10(19)8(14-11(20)7-12(21)15(22)16(14)23)5-13(9)30(27,28)24-17(26)25-1-3-29-4-2-25/h5-7H,1-4H2,(H,24,26).
What are the key properties of N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylthiomorpholine-4-carboxamide?
N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylthiomorpholine-4-carboxamide has a molecular weight of 486.87 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonylthiomorpholine-4-carboxamide is sourced from PubChem (CID 170318829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).