(3S,4R)-8-chloro-3-methyl-4-phenyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C15H14ClNO3S — CID 45479963

IUPAC(3S,4R)-8-chloro-3-methyl-4-phenyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESC[C@@H]1NS(=O)(=O)c2cc(Cl)ccc2O[C@@H]1c1ccccc1
InChIInChI=1S/C15H14ClNO3S/c1-10-15(11-5-3-2-4-6-11)20-13-8-7-12(16)9-14(13)21(18,19)17-10/h2-10,15,17H,1H3/t10-,15-/m0/s1
InChIKeyAZSTVLMEUGAUHT-BONVTDFDSA-N
MW323.80 g/mol
LogP3.14
Rot. Bonds1

About (3S,4R)-8-chloro-3-methyl-4-phenyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide

(3S,4R)-8-chloro-3-methyl-4-phenyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 45479963) has the molecular formula C15H14ClNO3S and a molecular weight of 323.80 g/mol. Its IUPAC name is (3S,4R)-8-chloro-3-methyl-4-phenyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3S,4R)-8-chloro-3-methyl-4-phenyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID45479963
Molecular FormulaC15H14ClNO3S
Molecular Weight323.80 g/mol
Exact Mass323.04
IUPAC Name(3S,4R)-8-chloro-3-methyl-4-phenyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESC[C@@H]1NS(=O)(=O)c2cc(Cl)ccc2O[C@@H]1c1ccccc1
InChIInChI=1S/C15H14ClNO3S/c1-10-15(11-5-3-2-4-6-11)20-13-8-7-12(16)9-14(13)21(18,19)17-10/h2-10,15,17H,1H3/t10-,15-/m0/s1
InChIKeyAZSTVLMEUGAUHT-BONVTDFDSA-N
XLogP3.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-8-chloro-3-methyl-4-phenyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of (3S,4R)-8-chloro-3-methyl-4-phenyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 45479963) is (3S,4R)-8-chloro-3-methyl-4-phenyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for (3S,4R)-8-chloro-3-methyl-4-phenyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for (3S,4R)-8-chloro-3-methyl-4-phenyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is C[C@@H]1NS(=O)(=O)c2cc(Cl)ccc2O[C@@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-8-chloro-3-methyl-4-phenyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is AZSTVLMEUGAUHT-BONVTDFDSA-N. The full InChI is InChI=1S/C15H14ClNO3S/c1-10-15(11-5-3-2-4-6-11)20-13-8-7-12(16)9-14(13)21(18,19)17-10/h2-10,15,17H,1H3/t10-,15-/m0/s1.
What are the key properties of (3S,4R)-8-chloro-3-methyl-4-phenyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
(3S,4R)-8-chloro-3-methyl-4-phenyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 323.80 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-8-chloro-3-methyl-4-phenyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 45479963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).