N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-1,1-dioxothiane-4-carboxamide

C18H13ClF5NO5S2 — CID 170318866

IUPACN-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-1,1-dioxothiane-4-carboxamide
SMILESO=C(NS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl)C1CCS(=O)(=O)CC1
InChIInChI=1S/C18H13ClF5NO5S2/c19-10-6-11(20)9(15-12(21)7-13(22)16(23)17(15)24)5-14(10)32(29,30)25-18(26)8-1-3-31(27,28)4-2-8/h5-8H,1-4H2,(H,25,26)
InChIKeyFUHRMYIXIVBZJB-UHFFFAOYSA-N
MW517.88 g/mol
LogP3.33
Rot. Bonds4

About N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-1,1-dioxothiane-4-carboxamide

N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-1,1-dioxothiane-4-carboxamide (PubChem CID 170318866) has the molecular formula C18H13ClF5NO5S2 and a molecular weight of 517.88 g/mol. Its IUPAC name is N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-1,1-dioxothiane-4-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-1,1-dioxothiane-4-carboxamide
PubChem CID170318866
Molecular FormulaC18H13ClF5NO5S2
Molecular Weight517.88 g/mol
Exact Mass516.98
IUPAC NameN-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-1,1-dioxothiane-4-carboxamide
SMILESO=C(NS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl)C1CCS(=O)(=O)CC1
InChIInChI=1S/C18H13ClF5NO5S2/c19-10-6-11(20)9(15-12(21)7-13(22)16(23)17(15)24)5-14(10)32(29,30)25-18(26)8-1-3-31(27,28)4-2-8/h5-8H,1-4H2,(H,25,26)
InChIKeyFUHRMYIXIVBZJB-UHFFFAOYSA-N
XLogP3.33
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.88
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]sulfonyl-1,1-dioxothiane-4-carboxamide?
The IUPAC name of N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-1,1-dioxothiane-4-carboxamide (CID 170318866) is N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-1,1-dioxothiane-4-carboxamide.
What is the SMILES notation for N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-1,1-dioxothiane-4-carboxamide?
The canonical SMILES for N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-1,1-dioxothiane-4-carboxamide is O=C(NS(=O)(=O)c1cc(-c2c(F)cc(F)c(F)c2F)c(F)cc1Cl)C1CCS(=O)(=O)CC1.
What is the InChIKey of N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-1,1-dioxothiane-4-carboxamide?
The InChIKey is FUHRMYIXIVBZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF5NO5S2/c19-10-6-11(20)9(15-12(21)7-13(22)16(23)17(15)24)5-14(10)32(29,30)25-18(26)8-1-3-31(27,28)4-2-8/h5-8H,1-4H2,(H,25,26).
What are the key properties of N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-1,1-dioxothiane-4-carboxamide?
N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-1,1-dioxothiane-4-carboxamide has a molecular weight of 517.88 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-fluoro-5-(2,3,4,6-tetrafluorophenyl)phenyl]sulfonyl-1,1-dioxothiane-4-carboxamide is sourced from PubChem (CID 170318866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).