(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-1,1-dioxothiazinane-3-carboxamide

C14H18ClFN2O3S — CID 71463301

IUPAC(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-1,1-dioxothiazinane-3-carboxamide
SMILESCCN1[C@H](C(=O)NCc2ccc(F)cc2Cl)CCCS1(=O)=O
InChIInChI=1S/C14H18ClFN2O3S/c1-2-18-13(4-3-7-22(18,20)21)14(19)17-9-10-5-6-11(16)8-12(10)15/h5-6,8,13H,2-4,7,9H2,1H3,(H,17,19)/t13-/m0/s1
InChIKeyTVMFOOLPBAUJCL-ZDUSSCGKSA-N
MW348.83 g/mol
LogP1.91
Rot. Bonds4

About (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-1,1-dioxothiazinane-3-carboxamide

(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-1,1-dioxothiazinane-3-carboxamide (PubChem CID 71463301) has the molecular formula C14H18ClFN2O3S and a molecular weight of 348.83 g/mol. Its IUPAC name is (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-1,1-dioxothiazinane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-1,1-dioxothiazinane-3-carboxamide
PubChem CID71463301
Molecular FormulaC14H18ClFN2O3S
Molecular Weight348.83 g/mol
Exact Mass348.07
IUPAC Name(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-1,1-dioxothiazinane-3-carboxamide
SMILESCCN1[C@H](C(=O)NCc2ccc(F)cc2Cl)CCCS1(=O)=O
InChIInChI=1S/C14H18ClFN2O3S/c1-2-18-13(4-3-7-22(18,20)21)14(19)17-9-10-5-6-11(16)8-12(10)15/h5-6,8,13H,2-4,7,9H2,1H3,(H,17,19)/t13-/m0/s1
InChIKeyTVMFOOLPBAUJCL-ZDUSSCGKSA-N
XLogP1.91
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-1,1-dioxothiazinane-3-carboxamide?
The IUPAC name of (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-1,1-dioxothiazinane-3-carboxamide (CID 71463301) is (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-1,1-dioxothiazinane-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-1,1-dioxothiazinane-3-carboxamide?
The canonical SMILES for (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-1,1-dioxothiazinane-3-carboxamide is CCN1[C@H](C(=O)NCc2ccc(F)cc2Cl)CCCS1(=O)=O.
What is the InChIKey of (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-1,1-dioxothiazinane-3-carboxamide?
The InChIKey is TVMFOOLPBAUJCL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18ClFN2O3S/c1-2-18-13(4-3-7-22(18,20)21)14(19)17-9-10-5-6-11(16)8-12(10)15/h5-6,8,13H,2-4,7,9H2,1H3,(H,17,19)/t13-/m0/s1.
What are the key properties of (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-1,1-dioxothiazinane-3-carboxamide?
(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-1,1-dioxothiazinane-3-carboxamide has a molecular weight of 348.83 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-1,1-dioxothiazinane-3-carboxamide is sourced from PubChem (CID 71463301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).