(3S)-6-cyclopropyl-3-(2-fluorophenyl)-5,6-dimethyl-3-(phenylmethoxymethyl)-2H-1,4-thiazine 1,1-dioxide

C23H26FNO3S — CID 118553329

IUPAC(3S)-6-cyclopropyl-3-(2-fluorophenyl)-5,6-dimethyl-3-(phenylmethoxymethyl)-2H-1,4-thiazine 1,1-dioxide
SMILESCC1=N[C@](COCc2ccccc2)(c2ccccc2F)CS(=O)(=O)C1(C)C1CC1
InChIInChI=1S/C23H26FNO3S/c1-17-22(2,19-12-13-19)29(26,27)16-23(25-17,20-10-6-7-11-21(20)24)15-28-14-18-8-4-3-5-9-18/h3-11,19H,12-16H2,1-2H3/t22?,23-/m0/s1
InChIKeyHVFJDBNVYGIPKV-WCSIJFPASA-N
MW415.53 g/mol
LogP4.30
Rot. Bonds6

About (3S)-6-cyclopropyl-3-(2-fluorophenyl)-5,6-dimethyl-3-(phenylmethoxymethyl)-2H-1,4-thiazine 1,1-dioxide

(3S)-6-cyclopropyl-3-(2-fluorophenyl)-5,6-dimethyl-3-(phenylmethoxymethyl)-2H-1,4-thiazine 1,1-dioxide (PubChem CID 118553329) has the molecular formula C23H26FNO3S and a molecular weight of 415.53 g/mol. Its IUPAC name is (3S)-6-cyclopropyl-3-(2-fluorophenyl)-5,6-dimethyl-3-(phenylmethoxymethyl)-2H-1,4-thiazine 1,1-dioxide.

Molecular Properties

Compound Name(3S)-6-cyclopropyl-3-(2-fluorophenyl)-5,6-dimethyl-3-(phenylmethoxymethyl)-2H-1,4-thiazine 1,1-dioxide
PubChem CID118553329
Molecular FormulaC23H26FNO3S
Molecular Weight415.53 g/mol
Exact Mass415.16
IUPAC Name(3S)-6-cyclopropyl-3-(2-fluorophenyl)-5,6-dimethyl-3-(phenylmethoxymethyl)-2H-1,4-thiazine 1,1-dioxide
SMILESCC1=N[C@](COCc2ccccc2)(c2ccccc2F)CS(=O)(=O)C1(C)C1CC1
InChIInChI=1S/C23H26FNO3S/c1-17-22(2,19-12-13-19)29(26,27)16-23(25-17,20-10-6-7-11-21(20)24)15-28-14-18-8-4-3-5-9-18/h3-11,19H,12-16H2,1-2H3/t22?,23-/m0/s1
InChIKeyHVFJDBNVYGIPKV-WCSIJFPASA-N
XLogP4.30
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-cyclopropyl-3-(2-fluorophenyl)-5,6-dimethyl-3-(phenylmethoxymethyl)-2H-1,4-thiazine 1,1-dioxide?
The IUPAC name of (3S)-6-cyclopropyl-3-(2-fluorophenyl)-5,6-dimethyl-3-(phenylmethoxymethyl)-2H-1,4-thiazine 1,1-dioxide (CID 118553329) is (3S)-6-cyclopropyl-3-(2-fluorophenyl)-5,6-dimethyl-3-(phenylmethoxymethyl)-2H-1,4-thiazine 1,1-dioxide.
What is the SMILES notation for (3S)-6-cyclopropyl-3-(2-fluorophenyl)-5,6-dimethyl-3-(phenylmethoxymethyl)-2H-1,4-thiazine 1,1-dioxide?
The canonical SMILES for (3S)-6-cyclopropyl-3-(2-fluorophenyl)-5,6-dimethyl-3-(phenylmethoxymethyl)-2H-1,4-thiazine 1,1-dioxide is CC1=N[C@](COCc2ccccc2)(c2ccccc2F)CS(=O)(=O)C1(C)C1CC1.
What is the InChIKey of (3S)-6-cyclopropyl-3-(2-fluorophenyl)-5,6-dimethyl-3-(phenylmethoxymethyl)-2H-1,4-thiazine 1,1-dioxide?
The InChIKey is HVFJDBNVYGIPKV-WCSIJFPASA-N. The full InChI is InChI=1S/C23H26FNO3S/c1-17-22(2,19-12-13-19)29(26,27)16-23(25-17,20-10-6-7-11-21(20)24)15-28-14-18-8-4-3-5-9-18/h3-11,19H,12-16H2,1-2H3/t22?,23-/m0/s1.
What are the key properties of (3S)-6-cyclopropyl-3-(2-fluorophenyl)-5,6-dimethyl-3-(phenylmethoxymethyl)-2H-1,4-thiazine 1,1-dioxide?
(3S)-6-cyclopropyl-3-(2-fluorophenyl)-5,6-dimethyl-3-(phenylmethoxymethyl)-2H-1,4-thiazine 1,1-dioxide has a molecular weight of 415.53 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-cyclopropyl-3-(2-fluorophenyl)-5,6-dimethyl-3-(phenylmethoxymethyl)-2H-1,4-thiazine 1,1-dioxide is sourced from PubChem (CID 118553329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).