(3S)-3-(2-methylpropyl)-9-morpholin-4-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C16H24N2O4S — CID 51359726

IUPAC(3S)-3-(2-methylpropyl)-9-morpholin-4-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCC(C)C[C@H]1COc2cccc(N3CCOCC3)c2S(=O)(=O)N1
InChIInChI=1S/C16H24N2O4S/c1-12(2)10-13-11-22-15-5-3-4-14(16(15)23(19,20)17-13)18-6-8-21-9-7-18/h3-5,12-13,17H,6-11H2,1-2H3/t13-/m0/s1
InChIKeyRQKNQOUPPOHBOS-ZDUSSCGKSA-N
MW340.45 g/mol
LogP1.61
Rot. Bonds3

About (3S)-3-(2-methylpropyl)-9-morpholin-4-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide

(3S)-3-(2-methylpropyl)-9-morpholin-4-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 51359726) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is (3S)-3-(2-methylpropyl)-9-morpholin-4-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-(2-methylpropyl)-9-morpholin-4-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID51359726
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name(3S)-3-(2-methylpropyl)-9-morpholin-4-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCC(C)C[C@H]1COc2cccc(N3CCOCC3)c2S(=O)(=O)N1
InChIInChI=1S/C16H24N2O4S/c1-12(2)10-13-11-22-15-5-3-4-14(16(15)23(19,20)17-13)18-6-8-21-9-7-18/h3-5,12-13,17H,6-11H2,1-2H3/t13-/m0/s1
InChIKeyRQKNQOUPPOHBOS-ZDUSSCGKSA-N
XLogP1.61
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-(2-methylpropyl)-9-morpholin-4-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methylpropyl)-9-morpholin-4-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of (3S)-3-(2-methylpropyl)-9-morpholin-4-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 51359726) is (3S)-3-(2-methylpropyl)-9-morpholin-4-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for (3S)-3-(2-methylpropyl)-9-morpholin-4-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for (3S)-3-(2-methylpropyl)-9-morpholin-4-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is CC(C)C[C@H]1COc2cccc(N3CCOCC3)c2S(=O)(=O)N1.
What is the InChIKey of (3S)-3-(2-methylpropyl)-9-morpholin-4-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is RQKNQOUPPOHBOS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-12(2)10-13-11-22-15-5-3-4-14(16(15)23(19,20)17-13)18-6-8-21-9-7-18/h3-5,12-13,17H,6-11H2,1-2H3/t13-/m0/s1.
What are the key properties of (3S)-3-(2-methylpropyl)-9-morpholin-4-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
(3S)-3-(2-methylpropyl)-9-morpholin-4-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 340.45 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methylpropyl)-9-morpholin-4-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 51359726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).