(4aS,6S,8aR)-2-[(4-chlorophenyl)methyl]-6-phenyl-3,4,4a,5,6,8a-hexahydro-1λ6,2-benzothiazine 1,1-dioxide

C21H22ClNO2S — CID 101130674

IUPAC(4aS,6S,8aR)-2-[(4-chlorophenyl)methyl]-6-phenyl-3,4,4a,5,6,8a-hexahydro-1λ6,2-benzothiazine 1,1-dioxide
SMILESO=S1(=O)[C@H]2C=C[C@@H](c3ccccc3)C[C@H]2CCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO2S/c22-20-9-6-16(7-10-20)15-23-13-12-19-14-18(17-4-2-1-3-5-17)8-11-21(19)26(23,24)25/h1-11,18-19,21H,12-15H2/t18-,19-,21+/m1/s1
InChIKeyRLTLQNWAGRUYLC-SBHAEUEKSA-N
MW387.93 g/mol
LogP4.60
Rot. Bonds3

About (4aS,6S,8aR)-2-[(4-chlorophenyl)methyl]-6-phenyl-3,4,4a,5,6,8a-hexahydro-1λ6,2-benzothiazine 1,1-dioxide

(4aS,6S,8aR)-2-[(4-chlorophenyl)methyl]-6-phenyl-3,4,4a,5,6,8a-hexahydro-1λ6,2-benzothiazine 1,1-dioxide (PubChem CID 101130674) has the molecular formula C21H22ClNO2S and a molecular weight of 387.93 g/mol. Its IUPAC name is (4aS,6S,8aR)-2-[(4-chlorophenyl)methyl]-6-phenyl-3,4,4a,5,6,8a-hexahydro-1λ6,2-benzothiazine 1,1-dioxide.

Molecular Properties

Compound Name(4aS,6S,8aR)-2-[(4-chlorophenyl)methyl]-6-phenyl-3,4,4a,5,6,8a-hexahydro-1λ6,2-benzothiazine 1,1-dioxide
PubChem CID101130674
Molecular FormulaC21H22ClNO2S
Molecular Weight387.93 g/mol
Exact Mass387.11
IUPAC Name(4aS,6S,8aR)-2-[(4-chlorophenyl)methyl]-6-phenyl-3,4,4a,5,6,8a-hexahydro-1λ6,2-benzothiazine 1,1-dioxide
SMILESO=S1(=O)[C@H]2C=C[C@@H](c3ccccc3)C[C@H]2CCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO2S/c22-20-9-6-16(7-10-20)15-23-13-12-19-14-18(17-4-2-1-3-5-17)8-11-21(19)26(23,24)25/h1-11,18-19,21H,12-15H2/t18-,19-,21+/m1/s1
InChIKeyRLTLQNWAGRUYLC-SBHAEUEKSA-N
XLogP4.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.93
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aS,6S,8aR)-2-[(4-chlorophenyl)methyl]-6-phenyl-3,4,4a,5,6,8a-hexahydro-1λ6,2-benzothiazine 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,6S,8aR)-2-[(4-chlorophenyl)methyl]-6-phenyl-3,4,4a,5,6,8a-hexahydro-1λ6,2-benzothiazine 1,1-dioxide?
The IUPAC name of (4aS,6S,8aR)-2-[(4-chlorophenyl)methyl]-6-phenyl-3,4,4a,5,6,8a-hexahydro-1λ6,2-benzothiazine 1,1-dioxide (CID 101130674) is (4aS,6S,8aR)-2-[(4-chlorophenyl)methyl]-6-phenyl-3,4,4a,5,6,8a-hexahydro-1λ6,2-benzothiazine 1,1-dioxide.
What is the SMILES notation for (4aS,6S,8aR)-2-[(4-chlorophenyl)methyl]-6-phenyl-3,4,4a,5,6,8a-hexahydro-1λ6,2-benzothiazine 1,1-dioxide?
The canonical SMILES for (4aS,6S,8aR)-2-[(4-chlorophenyl)methyl]-6-phenyl-3,4,4a,5,6,8a-hexahydro-1λ6,2-benzothiazine 1,1-dioxide is O=S1(=O)[C@H]2C=C[C@@H](c3ccccc3)C[C@H]2CCN1Cc1ccc(Cl)cc1.
What is the InChIKey of (4aS,6S,8aR)-2-[(4-chlorophenyl)methyl]-6-phenyl-3,4,4a,5,6,8a-hexahydro-1λ6,2-benzothiazine 1,1-dioxide?
The InChIKey is RLTLQNWAGRUYLC-SBHAEUEKSA-N. The full InChI is InChI=1S/C21H22ClNO2S/c22-20-9-6-16(7-10-20)15-23-13-12-19-14-18(17-4-2-1-3-5-17)8-11-21(19)26(23,24)25/h1-11,18-19,21H,12-15H2/t18-,19-,21+/m1/s1.
What are the key properties of (4aS,6S,8aR)-2-[(4-chlorophenyl)methyl]-6-phenyl-3,4,4a,5,6,8a-hexahydro-1λ6,2-benzothiazine 1,1-dioxide?
(4aS,6S,8aR)-2-[(4-chlorophenyl)methyl]-6-phenyl-3,4,4a,5,6,8a-hexahydro-1λ6,2-benzothiazine 1,1-dioxide has a molecular weight of 387.93 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6S,8aR)-2-[(4-chlorophenyl)methyl]-6-phenyl-3,4,4a,5,6,8a-hexahydro-1λ6,2-benzothiazine 1,1-dioxide is sourced from PubChem (CID 101130674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).