2-cyclopentyl-9-fluoro-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C21H24FNO4S — CID 45479933

IUPAC2-cyclopentyl-9-fluoro-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESO=S1(=O)c2c(F)cccc2OC(COCc2ccccc2)CN1C1CCCC1
InChIInChI=1S/C21H24FNO4S/c22-19-11-6-12-20-21(19)28(24,25)23(17-9-4-5-10-17)13-18(27-20)15-26-14-16-7-2-1-3-8-16/h1-3,6-8,11-12,17-18H,4-5,9-10,13-15H2
InChIKeyIZZHOLCJFZUGFW-UHFFFAOYSA-N
MW405.49 g/mol
LogP3.74
Rot. Bonds5

About 2-cyclopentyl-9-fluoro-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

2-cyclopentyl-9-fluoro-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 45479933) has the molecular formula C21H24FNO4S and a molecular weight of 405.49 g/mol. Its IUPAC name is 2-cyclopentyl-9-fluoro-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name2-cyclopentyl-9-fluoro-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID45479933
Molecular FormulaC21H24FNO4S
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC Name2-cyclopentyl-9-fluoro-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESO=S1(=O)c2c(F)cccc2OC(COCc2ccccc2)CN1C1CCCC1
InChIInChI=1S/C21H24FNO4S/c22-19-11-6-12-20-21(19)28(24,25)23(17-9-4-5-10-17)13-18(27-20)15-26-14-16-7-2-1-3-8-16/h1-3,6-8,11-12,17-18H,4-5,9-10,13-15H2
InChIKeyIZZHOLCJFZUGFW-UHFFFAOYSA-N
XLogP3.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-9-fluoro-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of 2-cyclopentyl-9-fluoro-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 45479933) is 2-cyclopentyl-9-fluoro-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for 2-cyclopentyl-9-fluoro-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for 2-cyclopentyl-9-fluoro-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is O=S1(=O)c2c(F)cccc2OC(COCc2ccccc2)CN1C1CCCC1.
What is the InChIKey of 2-cyclopentyl-9-fluoro-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is IZZHOLCJFZUGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO4S/c22-19-11-6-12-20-21(19)28(24,25)23(17-9-4-5-10-17)13-18(27-20)15-26-14-16-7-2-1-3-8-16/h1-3,6-8,11-12,17-18H,4-5,9-10,13-15H2.
What are the key properties of 2-cyclopentyl-9-fluoro-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
2-cyclopentyl-9-fluoro-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 405.49 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-9-fluoro-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 45479933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).