(3S)-3-(phenylmethoxymethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydrothiazine 1,1-dioxide

C20H20F3NO3S — CID 25011119

IUPAC(3S)-3-(phenylmethoxymethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydrothiazine 1,1-dioxide
SMILESO=S1(=O)CC=C[C@@H](COCc2ccccc2)N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO3S/c21-20(22,23)18-10-8-16(9-11-18)13-24-19(7-4-12-28(24,25)26)15-27-14-17-5-2-1-3-6-17/h1-11,19H,12-15H2/t19-/m0/s1
InChIKeyKTQMJBFKKCXMTQ-IBGZPJMESA-N
MW411.45 g/mol
LogP3.99
Rot. Bonds6

About (3S)-3-(phenylmethoxymethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydrothiazine 1,1-dioxide

(3S)-3-(phenylmethoxymethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydrothiazine 1,1-dioxide (PubChem CID 25011119) has the molecular formula C20H20F3NO3S and a molecular weight of 411.45 g/mol. Its IUPAC name is (3S)-3-(phenylmethoxymethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydrothiazine 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-(phenylmethoxymethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydrothiazine 1,1-dioxide
PubChem CID25011119
Molecular FormulaC20H20F3NO3S
Molecular Weight411.45 g/mol
Exact Mass411.11
IUPAC Name(3S)-3-(phenylmethoxymethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydrothiazine 1,1-dioxide
SMILESO=S1(=O)CC=C[C@@H](COCc2ccccc2)N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO3S/c21-20(22,23)18-10-8-16(9-11-18)13-24-19(7-4-12-28(24,25)26)15-27-14-17-5-2-1-3-6-17/h1-11,19H,12-15H2/t19-/m0/s1
InChIKeyKTQMJBFKKCXMTQ-IBGZPJMESA-N
XLogP3.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(phenylmethoxymethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydrothiazine 1,1-dioxide?
The IUPAC name of (3S)-3-(phenylmethoxymethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydrothiazine 1,1-dioxide (CID 25011119) is (3S)-3-(phenylmethoxymethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydrothiazine 1,1-dioxide.
What is the SMILES notation for (3S)-3-(phenylmethoxymethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydrothiazine 1,1-dioxide?
The canonical SMILES for (3S)-3-(phenylmethoxymethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydrothiazine 1,1-dioxide is O=S1(=O)CC=C[C@@H](COCc2ccccc2)N1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3S)-3-(phenylmethoxymethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydrothiazine 1,1-dioxide?
The InChIKey is KTQMJBFKKCXMTQ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H20F3NO3S/c21-20(22,23)18-10-8-16(9-11-18)13-24-19(7-4-12-28(24,25)26)15-27-14-17-5-2-1-3-6-17/h1-11,19H,12-15H2/t19-/m0/s1.
What are the key properties of (3S)-3-(phenylmethoxymethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydrothiazine 1,1-dioxide?
(3S)-3-(phenylmethoxymethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydrothiazine 1,1-dioxide has a molecular weight of 411.45 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(phenylmethoxymethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,6-dihydrothiazine 1,1-dioxide is sourced from PubChem (CID 25011119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).