(6R,7S)-6-methyl-5-[(4-methylphenyl)methyl]-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide

C19H23NO3S — CID 25011633

IUPAC(6R,7S)-6-methyl-5-[(4-methylphenyl)methyl]-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide
SMILESCc1ccc(CN2[C@H](C)[C@H](c3ccccc3)OCCS2(=O)=O)cc1
InChIInChI=1S/C19H23NO3S/c1-15-8-10-17(11-9-15)14-20-16(2)19(18-6-4-3-5-7-18)23-12-13-24(20,21)22/h3-11,16,19H,12-14H2,1-2H3/t16-,19-/m1/s1
InChIKeyAVZXSZUUSWXPOS-VQIMIIECSA-N
MW345.46 g/mol
LogP3.29
Rot. Bonds3

About (6R,7S)-6-methyl-5-[(4-methylphenyl)methyl]-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide

(6R,7S)-6-methyl-5-[(4-methylphenyl)methyl]-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 25011633) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is (6R,7S)-6-methyl-5-[(4-methylphenyl)methyl]-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name(6R,7S)-6-methyl-5-[(4-methylphenyl)methyl]-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID25011633
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name(6R,7S)-6-methyl-5-[(4-methylphenyl)methyl]-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide
SMILESCc1ccc(CN2[C@H](C)[C@H](c3ccccc3)OCCS2(=O)=O)cc1
InChIInChI=1S/C19H23NO3S/c1-15-8-10-17(11-9-15)14-20-16(2)19(18-6-4-3-5-7-18)23-12-13-24(20,21)22/h3-11,16,19H,12-14H2,1-2H3/t16-,19-/m1/s1
InChIKeyAVZXSZUUSWXPOS-VQIMIIECSA-N
XLogP3.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R,7S)-6-methyl-5-[(4-methylphenyl)methyl]-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of (6R,7S)-6-methyl-5-[(4-methylphenyl)methyl]-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide (CID 25011633) is (6R,7S)-6-methyl-5-[(4-methylphenyl)methyl]-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for (6R,7S)-6-methyl-5-[(4-methylphenyl)methyl]-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for (6R,7S)-6-methyl-5-[(4-methylphenyl)methyl]-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide is Cc1ccc(CN2[C@H](C)[C@H](c3ccccc3)OCCS2(=O)=O)cc1.
What is the InChIKey of (6R,7S)-6-methyl-5-[(4-methylphenyl)methyl]-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is AVZXSZUUSWXPOS-VQIMIIECSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-15-8-10-17(11-9-15)14-20-16(2)19(18-6-4-3-5-7-18)23-12-13-24(20,21)22/h3-11,16,19H,12-14H2,1-2H3/t16-,19-/m1/s1.
What are the key properties of (6R,7S)-6-methyl-5-[(4-methylphenyl)methyl]-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide?
(6R,7S)-6-methyl-5-[(4-methylphenyl)methyl]-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 345.46 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-6-methyl-5-[(4-methylphenyl)methyl]-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 25011633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).