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

C14H20BrNO3S — CID 24816466

IUPAC(6S)-5-[(4-bromophenyl)methyl]-6-propyl-1,4,5-oxathiazepane 4,4-dioxide
SMILESCCC[C@H]1COCCS(=O)(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO3S/c1-2-3-14-11-19-8-9-20(17,18)16(14)10-12-4-6-13(15)7-5-12/h4-7,14H,2-3,8-11H2,1H3/t14-/m0/s1
InChIKeySJJORALRNLAZRM-AWEZNQCLSA-N
MW362.29 g/mol
LogP2.78
Rot. Bonds4

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

(6S)-5-[(4-bromophenyl)methyl]-6-propyl-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 24816466) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is (6S)-5-[(4-bromophenyl)methyl]-6-propyl-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name(6S)-5-[(4-bromophenyl)methyl]-6-propyl-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID24816466
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC Name(6S)-5-[(4-bromophenyl)methyl]-6-propyl-1,4,5-oxathiazepane 4,4-dioxide
SMILESCCC[C@H]1COCCS(=O)(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO3S/c1-2-3-14-11-19-8-9-20(17,18)16(14)10-12-4-6-13(15)7-5-12/h4-7,14H,2-3,8-11H2,1H3/t14-/m0/s1
InChIKeySJJORALRNLAZRM-AWEZNQCLSA-N
XLogP2.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-5-[(4-bromophenyl)methyl]-6-propyl-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of (6S)-5-[(4-bromophenyl)methyl]-6-propyl-1,4,5-oxathiazepane 4,4-dioxide (CID 24816466) is (6S)-5-[(4-bromophenyl)methyl]-6-propyl-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for (6S)-5-[(4-bromophenyl)methyl]-6-propyl-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for (6S)-5-[(4-bromophenyl)methyl]-6-propyl-1,4,5-oxathiazepane 4,4-dioxide is CCC[C@H]1COCCS(=O)(=O)N1Cc1ccc(Br)cc1.
What is the InChIKey of (6S)-5-[(4-bromophenyl)methyl]-6-propyl-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is SJJORALRNLAZRM-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-2-3-14-11-19-8-9-20(17,18)16(14)10-12-4-6-13(15)7-5-12/h4-7,14H,2-3,8-11H2,1H3/t14-/m0/s1.
What are the key properties of (6S)-5-[(4-bromophenyl)methyl]-6-propyl-1,4,5-oxathiazepane 4,4-dioxide?
(6S)-5-[(4-bromophenyl)methyl]-6-propyl-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 362.29 g/mol, XLogP of 2.78, 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-propyl-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 24816466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).