(3R)-3-(2-methylpropyl)-7-pyrrolidin-1-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C16H24N2O3S — CID 51359706

IUPAC(3R)-3-(2-methylpropyl)-7-pyrrolidin-1-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCC(C)C[C@@H]1COc2cc(N3CCCC3)ccc2S(=O)(=O)N1
InChIInChI=1S/C16H24N2O3S/c1-12(2)9-13-11-21-15-10-14(18-7-3-4-8-18)5-6-16(15)22(19,20)17-13/h5-6,10,12-13,17H,3-4,7-9,11H2,1-2H3/t13-/m1/s1
InChIKeyRMJKJMINKSLETM-CYBMUJFWSA-N
MW324.45 g/mol
LogP2.37
Rot. Bonds3

About (3R)-3-(2-methylpropyl)-7-pyrrolidin-1-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide

(3R)-3-(2-methylpropyl)-7-pyrrolidin-1-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 51359706) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is (3R)-3-(2-methylpropyl)-7-pyrrolidin-1-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-(2-methylpropyl)-7-pyrrolidin-1-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID51359706
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name(3R)-3-(2-methylpropyl)-7-pyrrolidin-1-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCC(C)C[C@@H]1COc2cc(N3CCCC3)ccc2S(=O)(=O)N1
InChIInChI=1S/C16H24N2O3S/c1-12(2)9-13-11-21-15-10-14(18-7-3-4-8-18)5-6-16(15)22(19,20)17-13/h5-6,10,12-13,17H,3-4,7-9,11H2,1-2H3/t13-/m1/s1
InChIKeyRMJKJMINKSLETM-CYBMUJFWSA-N
XLogP2.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-3-(2-methylpropyl)-7-pyrrolidin-1-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 (3R)-3-(2-methylpropyl)-7-pyrrolidin-1-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of (3R)-3-(2-methylpropyl)-7-pyrrolidin-1-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 51359706) is (3R)-3-(2-methylpropyl)-7-pyrrolidin-1-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for (3R)-3-(2-methylpropyl)-7-pyrrolidin-1-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for (3R)-3-(2-methylpropyl)-7-pyrrolidin-1-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is CC(C)C[C@@H]1COc2cc(N3CCCC3)ccc2S(=O)(=O)N1.
What is the InChIKey of (3R)-3-(2-methylpropyl)-7-pyrrolidin-1-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is RMJKJMINKSLETM-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-12(2)9-13-11-21-15-10-14(18-7-3-4-8-18)5-6-16(15)22(19,20)17-13/h5-6,10,12-13,17H,3-4,7-9,11H2,1-2H3/t13-/m1/s1.
What are the key properties of (3R)-3-(2-methylpropyl)-7-pyrrolidin-1-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
(3R)-3-(2-methylpropyl)-7-pyrrolidin-1-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 324.45 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-methylpropyl)-7-pyrrolidin-1-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 51359706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).