(6S)-6-benzyl-5-[(2-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide

C19H23NO3S — CID 24747623

IUPAC(6S)-6-benzyl-5-[(2-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
SMILESCc1ccccc1CN1[C@@H](Cc2ccccc2)COCCS1(=O)=O
InChIInChI=1S/C19H23NO3S/c1-16-7-5-6-10-18(16)14-20-19(13-17-8-3-2-4-9-17)15-23-11-12-24(20,21)22/h2-10,19H,11-15H2,1H3/t19-/m0/s1
InChIKeySQHYWQVXEIYMJK-IBGZPJMESA-N
MW345.46 g/mol
LogP2.77
Rot. Bonds4

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

(6S)-6-benzyl-5-[(2-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 24747623) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is (6S)-6-benzyl-5-[(2-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name(6S)-6-benzyl-5-[(2-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID24747623
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name(6S)-6-benzyl-5-[(2-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
SMILESCc1ccccc1CN1[C@@H](Cc2ccccc2)COCCS1(=O)=O
InChIInChI=1S/C19H23NO3S/c1-16-7-5-6-10-18(16)14-20-19(13-17-8-3-2-4-9-17)15-23-11-12-24(20,21)22/h2-10,19H,11-15H2,1H3/t19-/m0/s1
InChIKeySQHYWQVXEIYMJK-IBGZPJMESA-N
XLogP2.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-5-[(2-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of (6S)-6-benzyl-5-[(2-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide (CID 24747623) is (6S)-6-benzyl-5-[(2-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for (6S)-6-benzyl-5-[(2-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for (6S)-6-benzyl-5-[(2-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide is Cc1ccccc1CN1[C@@H](Cc2ccccc2)COCCS1(=O)=O.
What is the InChIKey of (6S)-6-benzyl-5-[(2-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is SQHYWQVXEIYMJK-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23NO3S/c1-16-7-5-6-10-18(16)14-20-19(13-17-8-3-2-4-9-17)15-23-11-12-24(20,21)22/h2-10,19H,11-15H2,1H3/t19-/m0/s1.
What are the key properties of (6S)-6-benzyl-5-[(2-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
(6S)-6-benzyl-5-[(2-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 345.46 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-5-[(2-methylphenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 24747623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).