(3S)-2-benzyl-3-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide

C21H17F3N2O2S — CID 988394

IUPAC(3S)-2-benzyl-3-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)c2ccccc2N[C@H](c2ccccc2C(F)(F)F)N1Cc1ccccc1
InChIInChI=1S/C21H17F3N2O2S/c22-21(23,24)17-11-5-4-10-16(17)20-25-18-12-6-7-13-19(18)29(27,28)26(20)14-15-8-2-1-3-9-15/h1-13,20,25H,14H2/t20-/m0/s1
InChIKeyKIRSSMAHGLGJMW-FQEVSTJZSA-N
MW418.44 g/mol
LogP5.02
Rot. Bonds3

About (3S)-2-benzyl-3-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide

(3S)-2-benzyl-3-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 988394) has the molecular formula C21H17F3N2O2S and a molecular weight of 418.44 g/mol. Its IUPAC name is (3S)-2-benzyl-3-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name(3S)-2-benzyl-3-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID988394
Molecular FormulaC21H17F3N2O2S
Molecular Weight418.44 g/mol
Exact Mass418.10
IUPAC Name(3S)-2-benzyl-3-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)c2ccccc2N[C@H](c2ccccc2C(F)(F)F)N1Cc1ccccc1
InChIInChI=1S/C21H17F3N2O2S/c22-21(23,24)17-11-5-4-10-16(17)20-25-18-12-6-7-13-19(18)29(27,28)26(20)14-15-8-2-1-3-9-15/h1-13,20,25H,14H2/t20-/m0/s1
InChIKeyKIRSSMAHGLGJMW-FQEVSTJZSA-N
XLogP5.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.44
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzyl-3-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of (3S)-2-benzyl-3-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide (CID 988394) is (3S)-2-benzyl-3-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for (3S)-2-benzyl-3-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for (3S)-2-benzyl-3-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)c2ccccc2N[C@H](c2ccccc2C(F)(F)F)N1Cc1ccccc1.
What is the InChIKey of (3S)-2-benzyl-3-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is KIRSSMAHGLGJMW-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H17F3N2O2S/c22-21(23,24)17-11-5-4-10-16(17)20-25-18-12-6-7-13-19(18)29(27,28)26(20)14-15-8-2-1-3-9-15/h1-13,20,25H,14H2/t20-/m0/s1.
What are the key properties of (3S)-2-benzyl-3-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide?
(3S)-2-benzyl-3-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 418.44 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-benzyl-3-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 988394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).