2-(2-chlorophenyl)-4-(3,5-dimethoxyphenyl)-1λ6,2-benzothiazine 1,1-dioxide

C22H18ClNO4S — CID 139894673

IUPAC2-(2-chlorophenyl)-4-(3,5-dimethoxyphenyl)-1λ6,2-benzothiazine 1,1-dioxide
SMILESCOc1cc(OC)cc(C2=CN(c3ccccc3Cl)S(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C22H18ClNO4S/c1-27-16-11-15(12-17(13-16)28-2)19-14-24(21-9-5-4-8-20(21)23)29(25,26)22-10-6-3-7-18(19)22/h3-14H,1-2H3
InChIKeyBQRBKFHYWNDCTL-UHFFFAOYSA-N
MW427.91 g/mol
LogP4.96
Rot. Bonds4

About 2-(2-chlorophenyl)-4-(3,5-dimethoxyphenyl)-1λ6,2-benzothiazine 1,1-dioxide

2-(2-chlorophenyl)-4-(3,5-dimethoxyphenyl)-1λ6,2-benzothiazine 1,1-dioxide (PubChem CID 139894673) has the molecular formula C22H18ClNO4S and a molecular weight of 427.91 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-(3,5-dimethoxyphenyl)-1λ6,2-benzothiazine 1,1-dioxide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-4-(3,5-dimethoxyphenyl)-1λ6,2-benzothiazine 1,1-dioxide
PubChem CID139894673
Molecular FormulaC22H18ClNO4S
Molecular Weight427.91 g/mol
Exact Mass427.06
IUPAC Name2-(2-chlorophenyl)-4-(3,5-dimethoxyphenyl)-1λ6,2-benzothiazine 1,1-dioxide
SMILESCOc1cc(OC)cc(C2=CN(c3ccccc3Cl)S(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C22H18ClNO4S/c1-27-16-11-15(12-17(13-16)28-2)19-14-24(21-9-5-4-8-20(21)23)29(25,26)22-10-6-3-7-18(19)22/h3-14H,1-2H3
InChIKeyBQRBKFHYWNDCTL-UHFFFAOYSA-N
XLogP4.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-4-(3,5-dimethoxyphenyl)-1λ6,2-benzothiazine 1,1-dioxide?
The IUPAC name of 2-(2-chlorophenyl)-4-(3,5-dimethoxyphenyl)-1λ6,2-benzothiazine 1,1-dioxide (CID 139894673) is 2-(2-chlorophenyl)-4-(3,5-dimethoxyphenyl)-1λ6,2-benzothiazine 1,1-dioxide.
What is the SMILES notation for 2-(2-chlorophenyl)-4-(3,5-dimethoxyphenyl)-1λ6,2-benzothiazine 1,1-dioxide?
The canonical SMILES for 2-(2-chlorophenyl)-4-(3,5-dimethoxyphenyl)-1λ6,2-benzothiazine 1,1-dioxide is COc1cc(OC)cc(C2=CN(c3ccccc3Cl)S(=O)(=O)c3ccccc32)c1.
What is the InChIKey of 2-(2-chlorophenyl)-4-(3,5-dimethoxyphenyl)-1λ6,2-benzothiazine 1,1-dioxide?
The InChIKey is BQRBKFHYWNDCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO4S/c1-27-16-11-15(12-17(13-16)28-2)19-14-24(21-9-5-4-8-20(21)23)29(25,26)22-10-6-3-7-18(19)22/h3-14H,1-2H3.
What are the key properties of 2-(2-chlorophenyl)-4-(3,5-dimethoxyphenyl)-1λ6,2-benzothiazine 1,1-dioxide?
2-(2-chlorophenyl)-4-(3,5-dimethoxyphenyl)-1λ6,2-benzothiazine 1,1-dioxide has a molecular weight of 427.91 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-4-(3,5-dimethoxyphenyl)-1λ6,2-benzothiazine 1,1-dioxide is sourced from PubChem (CID 139894673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).