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

C15H22BrNO3S — CID 24789357

IUPAC(6S)-5-[(4-bromophenyl)methyl]-6-butan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
SMILESCCC(C)[C@H]1COCCS(=O)(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C15H22BrNO3S/c1-3-12(2)15-11-20-8-9-21(18,19)17(15)10-13-4-6-14(16)7-5-13/h4-7,12,15H,3,8-11H2,1-2H3/t12?,15-/m1/s1
InChIKeyVFHMIHVAXPIEQX-WPZCJLIBSA-N
MW376.32 g/mol
LogP3.03
Rot. Bonds4

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

(6S)-5-[(4-bromophenyl)methyl]-6-butan-2-yl-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 24789357) has the molecular formula C15H22BrNO3S and a molecular weight of 376.32 g/mol. Its IUPAC name is (6S)-5-[(4-bromophenyl)methyl]-6-butan-2-yl-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name(6S)-5-[(4-bromophenyl)methyl]-6-butan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID24789357
Molecular FormulaC15H22BrNO3S
Molecular Weight376.32 g/mol
Exact Mass375.05
IUPAC Name(6S)-5-[(4-bromophenyl)methyl]-6-butan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
SMILESCCC(C)[C@H]1COCCS(=O)(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C15H22BrNO3S/c1-3-12(2)15-11-20-8-9-21(18,19)17(15)10-13-4-6-14(16)7-5-13/h4-7,12,15H,3,8-11H2,1-2H3/t12?,15-/m1/s1
InChIKeyVFHMIHVAXPIEQX-WPZCJLIBSA-N
XLogP3.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6S)-5-[(4-bromophenyl)methyl]-6-butan-2-yl-1,4,5-oxathiazepane 4,4-dioxide with MolForge

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Related Compounds

(6S)-5-[(2-fluorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
CID 24747449
(6S)-5-[(2-bromophenyl)methyl]-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide
CID 24789290
(6S)-6-butyl-5-[(2-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24816478
(6S)-5-[(2-fluorophenyl)methyl]-6-propyl-1,4,5-oxathiazepane 4,4-dioxide
CID 24816501
N-[(2-bromophenyl)methyl]-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]ethenesulfonamide
CID 44142180
(6S)-5-benzyl-6-propyl-1,4,5-oxathiazepane 4,4-dioxide
CID 24816457
6-Ethyl-5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24816459
(6S)-5-benzyl-6-butan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
CID 24819027
(6S)-5-benzyl-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
CID 24747381
(6S)-5-[(2-fluorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide
CID 24747421
(6S)-5-[(4-methylphenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide
CID 24747613
(6S)-6-butyl-5-[(4-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24793583

Frequently Asked Questions

What is the IUPAC name of (6S)-5-[(4-bromophenyl)methyl]-6-butan-2-yl-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of (6S)-5-[(4-bromophenyl)methyl]-6-butan-2-yl-1,4,5-oxathiazepane 4,4-dioxide (CID 24789357) is (6S)-5-[(4-bromophenyl)methyl]-6-butan-2-yl-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for (6S)-5-[(4-bromophenyl)methyl]-6-butan-2-yl-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for (6S)-5-[(4-bromophenyl)methyl]-6-butan-2-yl-1,4,5-oxathiazepane 4,4-dioxide is CCC(C)[C@H]1COCCS(=O)(=O)N1Cc1ccc(Br)cc1.
What is the InChIKey of (6S)-5-[(4-bromophenyl)methyl]-6-butan-2-yl-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is VFHMIHVAXPIEQX-WPZCJLIBSA-N. The full InChI is InChI=1S/C15H22BrNO3S/c1-3-12(2)15-11-20-8-9-21(18,19)17(15)10-13-4-6-14(16)7-5-13/h4-7,12,15H,3,8-11H2,1-2H3/t12?,15-/m1/s1.
What are the key properties of (6S)-5-[(4-bromophenyl)methyl]-6-butan-2-yl-1,4,5-oxathiazepane 4,4-dioxide?
(6S)-5-[(4-bromophenyl)methyl]-6-butan-2-yl-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 376.32 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-[(4-bromophenyl)methyl]-6-butan-2-yl-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 24789357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).