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

C19H22N2O3S — CID 51359752

IUPAC(3S)-3-benzyl-9-pyrrolidin-1-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESO=S1(=O)N[C@@H](Cc2ccccc2)COc2cccc(N3CCCC3)c21
InChIInChI=1S/C19H22N2O3S/c22-25(23)19-17(21-11-4-5-12-21)9-6-10-18(19)24-14-16(20-25)13-15-7-2-1-3-8-15/h1-3,6-10,16,20H,4-5,11-14H2/t16-/m0/s1
InChIKeyRLCYQGRXARRNJH-INIZCTEOSA-N
MW358.46 g/mol
LogP2.57
Rot. Bonds3

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

(3S)-3-benzyl-9-pyrrolidin-1-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 51359752) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is (3S)-3-benzyl-9-pyrrolidin-1-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-benzyl-9-pyrrolidin-1-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID51359752
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name(3S)-3-benzyl-9-pyrrolidin-1-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESO=S1(=O)N[C@@H](Cc2ccccc2)COc2cccc(N3CCCC3)c21
InChIInChI=1S/C19H22N2O3S/c22-25(23)19-17(21-11-4-5-12-21)9-6-10-18(19)24-14-16(20-25)13-15-7-2-1-3-8-15/h1-3,6-10,16,20H,4-5,11-14H2/t16-/m0/s1
InChIKeyRLCYQGRXARRNJH-INIZCTEOSA-N
XLogP2.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-9-pyrrolidin-1-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of (3S)-3-benzyl-9-pyrrolidin-1-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 51359752) is (3S)-3-benzyl-9-pyrrolidin-1-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for (3S)-3-benzyl-9-pyrrolidin-1-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for (3S)-3-benzyl-9-pyrrolidin-1-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is O=S1(=O)N[C@@H](Cc2ccccc2)COc2cccc(N3CCCC3)c21.
What is the InChIKey of (3S)-3-benzyl-9-pyrrolidin-1-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is RLCYQGRXARRNJH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22N2O3S/c22-25(23)19-17(21-11-4-5-12-21)9-6-10-18(19)24-14-16(20-25)13-15-7-2-1-3-8-15/h1-3,6-10,16,20H,4-5,11-14H2/t16-/m0/s1.
What are the key properties of (3S)-3-benzyl-9-pyrrolidin-1-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
(3S)-3-benzyl-9-pyrrolidin-1-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 358.46 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-9-pyrrolidin-1-yl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 51359752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).