(6S)-6-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide

C18H26FNO3S — CID 24789308

IUPAC(6S)-6-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
SMILESO=S1(=O)CCOC[C@H](CC2CCCCC2)N1Cc1ccc(F)cc1
InChIInChI=1S/C18H26FNO3S/c19-17-8-6-16(7-9-17)13-20-18(12-15-4-2-1-3-5-15)14-23-10-11-24(20,21)22/h6-9,15,18H,1-5,10-14H2/t18-/m0/s1
InChIKeyJAIAYPIOPGEBSY-SFHVURJKSA-N
MW355.48 g/mol
LogP3.33
Rot. Bonds4

About (6S)-6-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide

(6S)-6-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 24789308) has the molecular formula C18H26FNO3S and a molecular weight of 355.48 g/mol. Its IUPAC name is (6S)-6-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name(6S)-6-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID24789308
Molecular FormulaC18H26FNO3S
Molecular Weight355.48 g/mol
Exact Mass355.16
IUPAC Name(6S)-6-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
SMILESO=S1(=O)CCOC[C@H](CC2CCCCC2)N1Cc1ccc(F)cc1
InChIInChI=1S/C18H26FNO3S/c19-17-8-6-16(7-9-17)13-20-18(12-15-4-2-1-3-5-15)14-23-10-11-24(20,21)22/h6-9,15,18H,1-5,10-14H2/t18-/m0/s1
InChIKeyJAIAYPIOPGEBSY-SFHVURJKSA-N
XLogP3.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of (6S)-6-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide (CID 24789308) is (6S)-6-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for (6S)-6-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for (6S)-6-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide is O=S1(=O)CCOC[C@H](CC2CCCCC2)N1Cc1ccc(F)cc1.
What is the InChIKey of (6S)-6-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is JAIAYPIOPGEBSY-SFHVURJKSA-N. The full InChI is InChI=1S/C18H26FNO3S/c19-17-8-6-16(7-9-17)13-20-18(12-15-4-2-1-3-5-15)14-23-10-11-24(20,21)22/h6-9,15,18H,1-5,10-14H2/t18-/m0/s1.
What are the key properties of (6S)-6-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
(6S)-6-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 355.48 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 24789308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).