(3S)-2-ethyl-1,1-dioxo-N-[(2,3,4-trifluorophenyl)methyl]thiazinane-3-carboxamide

C14H17F3N2O3S — CID 71461561

IUPAC(3S)-2-ethyl-1,1-dioxo-N-[(2,3,4-trifluorophenyl)methyl]thiazinane-3-carboxamide
SMILESCCN1[C@H](C(=O)NCc2ccc(F)c(F)c2F)CCCS1(=O)=O
InChIInChI=1S/C14H17F3N2O3S/c1-2-19-11(4-3-7-23(19,21)22)14(20)18-8-9-5-6-10(15)13(17)12(9)16/h5-6,11H,2-4,7-8H2,1H3,(H,18,20)/t11-/m0/s1
InChIKeyVCSOAPGRCOQDDX-NSHDSACASA-N
MW350.36 g/mol
LogP1.53
Rot. Bonds4

About (3S)-2-ethyl-1,1-dioxo-N-[(2,3,4-trifluorophenyl)methyl]thiazinane-3-carboxamide

(3S)-2-ethyl-1,1-dioxo-N-[(2,3,4-trifluorophenyl)methyl]thiazinane-3-carboxamide (PubChem CID 71461561) has the molecular formula C14H17F3N2O3S and a molecular weight of 350.36 g/mol. Its IUPAC name is (3S)-2-ethyl-1,1-dioxo-N-[(2,3,4-trifluorophenyl)methyl]thiazinane-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-ethyl-1,1-dioxo-N-[(2,3,4-trifluorophenyl)methyl]thiazinane-3-carboxamide
PubChem CID71461561
Molecular FormulaC14H17F3N2O3S
Molecular Weight350.36 g/mol
Exact Mass350.09
IUPAC Name(3S)-2-ethyl-1,1-dioxo-N-[(2,3,4-trifluorophenyl)methyl]thiazinane-3-carboxamide
SMILESCCN1[C@H](C(=O)NCc2ccc(F)c(F)c2F)CCCS1(=O)=O
InChIInChI=1S/C14H17F3N2O3S/c1-2-19-11(4-3-7-23(19,21)22)14(20)18-8-9-5-6-10(15)13(17)12(9)16/h5-6,11H,2-4,7-8H2,1H3,(H,18,20)/t11-/m0/s1
InChIKeyVCSOAPGRCOQDDX-NSHDSACASA-N
XLogP1.53
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-ethyl-1,1-dioxo-N-[(2,3,4-trifluorophenyl)methyl]thiazinane-3-carboxamide?
The IUPAC name of (3S)-2-ethyl-1,1-dioxo-N-[(2,3,4-trifluorophenyl)methyl]thiazinane-3-carboxamide (CID 71461561) is (3S)-2-ethyl-1,1-dioxo-N-[(2,3,4-trifluorophenyl)methyl]thiazinane-3-carboxamide.
What is the SMILES notation for (3S)-2-ethyl-1,1-dioxo-N-[(2,3,4-trifluorophenyl)methyl]thiazinane-3-carboxamide?
The canonical SMILES for (3S)-2-ethyl-1,1-dioxo-N-[(2,3,4-trifluorophenyl)methyl]thiazinane-3-carboxamide is CCN1[C@H](C(=O)NCc2ccc(F)c(F)c2F)CCCS1(=O)=O.
What is the InChIKey of (3S)-2-ethyl-1,1-dioxo-N-[(2,3,4-trifluorophenyl)methyl]thiazinane-3-carboxamide?
The InChIKey is VCSOAPGRCOQDDX-NSHDSACASA-N. The full InChI is InChI=1S/C14H17F3N2O3S/c1-2-19-11(4-3-7-23(19,21)22)14(20)18-8-9-5-6-10(15)13(17)12(9)16/h5-6,11H,2-4,7-8H2,1H3,(H,18,20)/t11-/m0/s1.
What are the key properties of (3S)-2-ethyl-1,1-dioxo-N-[(2,3,4-trifluorophenyl)methyl]thiazinane-3-carboxamide?
(3S)-2-ethyl-1,1-dioxo-N-[(2,3,4-trifluorophenyl)methyl]thiazinane-3-carboxamide has a molecular weight of 350.36 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-ethyl-1,1-dioxo-N-[(2,3,4-trifluorophenyl)methyl]thiazinane-3-carboxamide is sourced from PubChem (CID 71461561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).