[(2S)-1-[(3S)-3-benzyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol

C20H24N2O4S — CID 53300478

IUPAC[(2S)-1-[(3S)-3-benzyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol
SMILESO=S1(=O)N[C@@H](Cc2ccccc2)COc2cccc(N3CCC[C@H]3CO)c21
InChIInChI=1S/C20H24N2O4S/c23-13-17-8-5-11-22(17)18-9-4-10-19-20(18)27(24,25)21-16(14-26-19)12-15-6-2-1-3-7-15/h1-4,6-7,9-10,16-17,21,23H,5,8,11-14H2/t16-,17-/m0/s1
InChIKeyXFICSGKMZWABDS-IRXDYDNUSA-N
MW388.49 g/mol
LogP1.93
Rot. Bonds4

About [(2S)-1-[(3S)-3-benzyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[(3S)-3-benzyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol (PubChem CID 53300478) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is [(2S)-1-[(3S)-3-benzyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[(3S)-3-benzyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol
PubChem CID53300478
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name[(2S)-1-[(3S)-3-benzyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol
SMILESO=S1(=O)N[C@@H](Cc2ccccc2)COc2cccc(N3CCC[C@H]3CO)c21
InChIInChI=1S/C20H24N2O4S/c23-13-17-8-5-11-22(17)18-9-4-10-19-20(18)27(24,25)21-16(14-26-19)12-15-6-2-1-3-7-15/h1-4,6-7,9-10,16-17,21,23H,5,8,11-14H2/t16-,17-/m0/s1
InChIKeyXFICSGKMZWABDS-IRXDYDNUSA-N
XLogP1.93
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3S)-3-benzyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[(3S)-3-benzyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol (CID 53300478) is [(2S)-1-[(3S)-3-benzyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[(3S)-3-benzyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[(3S)-3-benzyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol is O=S1(=O)N[C@@H](Cc2ccccc2)COc2cccc(N3CCC[C@H]3CO)c21.
What is the InChIKey of [(2S)-1-[(3S)-3-benzyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol?
The InChIKey is XFICSGKMZWABDS-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H24N2O4S/c23-13-17-8-5-11-22(17)18-9-4-10-19-20(18)27(24,25)21-16(14-26-19)12-15-6-2-1-3-7-15/h1-4,6-7,9-10,16-17,21,23H,5,8,11-14H2/t16-,17-/m0/s1.
What are the key properties of [(2S)-1-[(3S)-3-benzyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[(3S)-3-benzyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol has a molecular weight of 388.49 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3S)-3-benzyl-1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-9-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 53300478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).