(3S)-3-benzyl-7-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C15H14BrNO3S — CID 44825379

IUPAC(3S)-3-benzyl-7-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESO=S1(=O)N[C@@H](Cc2ccccc2)COc2cc(Br)ccc21
InChIInChI=1S/C15H14BrNO3S/c16-12-6-7-15-14(9-12)20-10-13(17-21(15,18)19)8-11-4-2-1-3-5-11/h1-7,9,13,17H,8,10H2/t13-/m0/s1
InChIKeyBHDLZPJXKWGQPM-ZDUSSCGKSA-N
MW368.25 g/mol
LogP2.73
Rot. Bonds2

About (3S)-3-benzyl-7-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide

(3S)-3-benzyl-7-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 44825379) has the molecular formula C15H14BrNO3S and a molecular weight of 368.25 g/mol. Its IUPAC name is (3S)-3-benzyl-7-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-benzyl-7-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID44825379
Molecular FormulaC15H14BrNO3S
Molecular Weight368.25 g/mol
Exact Mass366.99
IUPAC Name(3S)-3-benzyl-7-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESO=S1(=O)N[C@@H](Cc2ccccc2)COc2cc(Br)ccc21
InChIInChI=1S/C15H14BrNO3S/c16-12-6-7-15-14(9-12)20-10-13(17-21(15,18)19)8-11-4-2-1-3-5-11/h1-7,9,13,17H,8,10H2/t13-/m0/s1
InChIKeyBHDLZPJXKWGQPM-ZDUSSCGKSA-N
XLogP2.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.25
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-7-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of (3S)-3-benzyl-7-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 44825379) is (3S)-3-benzyl-7-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for (3S)-3-benzyl-7-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for (3S)-3-benzyl-7-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is O=S1(=O)N[C@@H](Cc2ccccc2)COc2cc(Br)ccc21.
What is the InChIKey of (3S)-3-benzyl-7-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is BHDLZPJXKWGQPM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H14BrNO3S/c16-12-6-7-15-14(9-12)20-10-13(17-21(15,18)19)8-11-4-2-1-3-5-11/h1-7,9,13,17H,8,10H2/t13-/m0/s1.
What are the key properties of (3S)-3-benzyl-7-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
(3S)-3-benzyl-7-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 368.25 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-7-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 44825379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).