(2S)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxamide

C17H16ClFN2O3S — CID 155421462

IUPAC(2S)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)N1CCS(=O)(=O)[C@@H](c2ccccc2)C1
InChIInChI=1S/C17H16ClFN2O3S/c18-14-10-13(6-7-15(14)19)20-17(22)21-8-9-25(23,24)16(11-21)12-4-2-1-3-5-12/h1-7,10,16H,8-9,11H2,(H,20,22)/t16-/m1/s1
InChIKeyRFFNGEGHKSTRIM-MRXNPFEDSA-N
MW382.84 g/mol
LogP3.48
Rot. Bonds2

About (2S)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxamide

(2S)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxamide (PubChem CID 155421462) has the molecular formula C17H16ClFN2O3S and a molecular weight of 382.84 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxamide
PubChem CID155421462
Molecular FormulaC17H16ClFN2O3S
Molecular Weight382.84 g/mol
Exact Mass382.06
IUPAC Name(2S)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)N1CCS(=O)(=O)[C@@H](c2ccccc2)C1
InChIInChI=1S/C17H16ClFN2O3S/c18-14-10-13(6-7-15(14)19)20-17(22)21-8-9-25(23,24)16(11-21)12-4-2-1-3-5-12/h1-7,10,16H,8-9,11H2,(H,20,22)/t16-/m1/s1
InChIKeyRFFNGEGHKSTRIM-MRXNPFEDSA-N
XLogP3.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.84
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxamide?
The IUPAC name of (2S)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxamide (CID 155421462) is (2S)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxamide?
The canonical SMILES for (2S)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)N1CCS(=O)(=O)[C@@H](c2ccccc2)C1.
What is the InChIKey of (2S)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxamide?
The InChIKey is RFFNGEGHKSTRIM-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H16ClFN2O3S/c18-14-10-13(6-7-15(14)19)20-17(22)21-8-9-25(23,24)16(11-21)12-4-2-1-3-5-12/h1-7,10,16H,8-9,11H2,(H,20,22)/t16-/m1/s1.
What are the key properties of (2S)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxamide?
(2S)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxamide has a molecular weight of 382.84 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-phenyl-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 155421462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).