(3S)-7-chloro-3-phenyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C13H11ClN2O2S — CID 129383644

IUPAC(3S)-7-chloro-3-phenyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N[C@@H](c2ccccc2)Nc2ccc(Cl)cc21
InChIInChI=1S/C13H11ClN2O2S/c14-10-6-7-11-12(8-10)19(17,18)16-13(15-11)9-4-2-1-3-5-9/h1-8,13,15-16H/t13-/m0/s1
InChIKeyCYRJJTMBBRXCJD-ZDUSSCGKSA-N
MW294.76 g/mol
LogP2.74
Rot. Bonds1

About (3S)-7-chloro-3-phenyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide

(3S)-7-chloro-3-phenyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 129383644) has the molecular formula C13H11ClN2O2S and a molecular weight of 294.76 g/mol. Its IUPAC name is (3S)-7-chloro-3-phenyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name(3S)-7-chloro-3-phenyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID129383644
Molecular FormulaC13H11ClN2O2S
Molecular Weight294.76 g/mol
Exact Mass294.02
IUPAC Name(3S)-7-chloro-3-phenyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N[C@@H](c2ccccc2)Nc2ccc(Cl)cc21
InChIInChI=1S/C13H11ClN2O2S/c14-10-6-7-11-12(8-10)19(17,18)16-13(15-11)9-4-2-1-3-5-9/h1-8,13,15-16H/t13-/m0/s1
InChIKeyCYRJJTMBBRXCJD-ZDUSSCGKSA-N
XLogP2.74
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-chloro-3-phenyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of (3S)-7-chloro-3-phenyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 129383644) is (3S)-7-chloro-3-phenyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for (3S)-7-chloro-3-phenyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for (3S)-7-chloro-3-phenyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)N[C@@H](c2ccccc2)Nc2ccc(Cl)cc21.
What is the InChIKey of (3S)-7-chloro-3-phenyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is CYRJJTMBBRXCJD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H11ClN2O2S/c14-10-6-7-11-12(8-10)19(17,18)16-13(15-11)9-4-2-1-3-5-9/h1-8,13,15-16H/t13-/m0/s1.
What are the key properties of (3S)-7-chloro-3-phenyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
(3S)-7-chloro-3-phenyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 294.76 g/mol, XLogP of 2.74, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-chloro-3-phenyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 129383644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).