(4S)-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-9-pyrrolidin-1-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C28H32N2O4S — CID 51359528

IUPAC(4S)-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-9-pyrrolidin-1-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESC[C@H](c1ccccc1)N1C[C@@H](COCc2ccccc2)Oc2cccc(N3CCCC3)c2S1(=O)=O
InChIInChI=1S/C28H32N2O4S/c1-22(24-13-6-3-7-14-24)30-19-25(21-33-20-23-11-4-2-5-12-23)34-27-16-10-15-26(28(27)35(30,31)32)29-17-8-9-18-29/h2-7,10-16,22,25H,8-9,17-21H2,1H3/t22-,25+/m1/s1
InChIKeyILVNVPMJWTVNET-RDGATRHJSA-N
MW492.64 g/mol
LogP5.02
Rot. Bonds7

About (4S)-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-9-pyrrolidin-1-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

(4S)-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-9-pyrrolidin-1-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 51359528) has the molecular formula C28H32N2O4S and a molecular weight of 492.64 g/mol. Its IUPAC name is (4S)-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-9-pyrrolidin-1-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name(4S)-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-9-pyrrolidin-1-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID51359528
Molecular FormulaC28H32N2O4S
Molecular Weight492.64 g/mol
Exact Mass492.21
IUPAC Name(4S)-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-9-pyrrolidin-1-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESC[C@H](c1ccccc1)N1C[C@@H](COCc2ccccc2)Oc2cccc(N3CCCC3)c2S1(=O)=O
InChIInChI=1S/C28H32N2O4S/c1-22(24-13-6-3-7-14-24)30-19-25(21-33-20-23-11-4-2-5-12-23)34-27-16-10-15-26(28(27)35(30,31)32)29-17-8-9-18-29/h2-7,10-16,22,25H,8-9,17-21H2,1H3/t22-,25+/m1/s1
InChIKeyILVNVPMJWTVNET-RDGATRHJSA-N
XLogP5.02
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S)-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-9-pyrrolidin-1-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-9-pyrrolidin-1-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of (4S)-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-9-pyrrolidin-1-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 51359528) is (4S)-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-9-pyrrolidin-1-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for (4S)-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-9-pyrrolidin-1-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for (4S)-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-9-pyrrolidin-1-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is C[C@H](c1ccccc1)N1C[C@@H](COCc2ccccc2)Oc2cccc(N3CCCC3)c2S1(=O)=O.
What is the InChIKey of (4S)-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-9-pyrrolidin-1-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is ILVNVPMJWTVNET-RDGATRHJSA-N. The full InChI is InChI=1S/C28H32N2O4S/c1-22(24-13-6-3-7-14-24)30-19-25(21-33-20-23-11-4-2-5-12-23)34-27-16-10-15-26(28(27)35(30,31)32)29-17-8-9-18-29/h2-7,10-16,22,25H,8-9,17-21H2,1H3/t22-,25+/m1/s1.
What are the key properties of (4S)-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-9-pyrrolidin-1-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
(4S)-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-9-pyrrolidin-1-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 492.64 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-9-pyrrolidin-1-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 51359528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).