(6S)-5-[(2-bromophenyl)methyl]-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide

C18H26BrNO3S — CID 24789290

IUPAC(6S)-5-[(2-bromophenyl)methyl]-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide
SMILESO=S1(=O)CCOC[C@H](CC2CCCCC2)N1Cc1ccccc1Br
InChIInChI=1S/C18H26BrNO3S/c19-18-9-5-4-8-16(18)13-20-17(12-15-6-2-1-3-7-15)14-23-10-11-24(20,21)22/h4-5,8-9,15,17H,1-3,6-7,10-14H2/t17-/m0/s1
InChIKeySTKHIWBKSVPQDL-KRWDZBQOSA-N
MW416.38 g/mol
LogP3.95
Rot. Bonds4

About (6S)-5-[(2-bromophenyl)methyl]-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide

(6S)-5-[(2-bromophenyl)methyl]-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 24789290) has the molecular formula C18H26BrNO3S and a molecular weight of 416.38 g/mol. Its IUPAC name is (6S)-5-[(2-bromophenyl)methyl]-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name(6S)-5-[(2-bromophenyl)methyl]-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID24789290
Molecular FormulaC18H26BrNO3S
Molecular Weight416.38 g/mol
Exact Mass415.08
IUPAC Name(6S)-5-[(2-bromophenyl)methyl]-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide
SMILESO=S1(=O)CCOC[C@H](CC2CCCCC2)N1Cc1ccccc1Br
InChIInChI=1S/C18H26BrNO3S/c19-18-9-5-4-8-16(18)13-20-17(12-15-6-2-1-3-7-15)14-23-10-11-24(20,21)22/h4-5,8-9,15,17H,1-3,6-7,10-14H2/t17-/m0/s1
InChIKeySTKHIWBKSVPQDL-KRWDZBQOSA-N
XLogP3.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-5-[(2-bromophenyl)methyl]-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of (6S)-5-[(2-bromophenyl)methyl]-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide (CID 24789290) is (6S)-5-[(2-bromophenyl)methyl]-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for (6S)-5-[(2-bromophenyl)methyl]-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for (6S)-5-[(2-bromophenyl)methyl]-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide is O=S1(=O)CCOC[C@H](CC2CCCCC2)N1Cc1ccccc1Br.
What is the InChIKey of (6S)-5-[(2-bromophenyl)methyl]-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is STKHIWBKSVPQDL-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H26BrNO3S/c19-18-9-5-4-8-16(18)13-20-17(12-15-6-2-1-3-7-15)14-23-10-11-24(20,21)22/h4-5,8-9,15,17H,1-3,6-7,10-14H2/t17-/m0/s1.
What are the key properties of (6S)-5-[(2-bromophenyl)methyl]-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide?
(6S)-5-[(2-bromophenyl)methyl]-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 416.38 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-[(2-bromophenyl)methyl]-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 24789290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).