3-phenyl-6-[(3-phenyl-3,4-dihydro-2H-chromen-6-yl)sulfonyl]-2,4-dihydro-1,3-benzoxazine

C29H25NO4S — CID 147789935

IUPAC3-phenyl-6-[(3-phenyl-3,4-dihydro-2H-chromen-6-yl)sulfonyl]-2,4-dihydro-1,3-benzoxazine
SMILESO=S(=O)(c1ccc2c(c1)CC(c1ccccc1)CO2)c1ccc2c(c1)CN(c1ccccc1)CO2
InChIInChI=1S/C29H25NO4S/c31-35(32,26-11-13-28-22(16-26)15-24(19-33-28)21-7-3-1-4-8-21)27-12-14-29-23(17-27)18-30(20-34-29)25-9-5-2-6-10-25/h1-14,16-17,24H,15,18-20H2
InChIKeyHJKWRESIIIOWTG-UHFFFAOYSA-N
MW483.59 g/mol
LogP5.59
Rot. Bonds4

About 3-phenyl-6-[(3-phenyl-3,4-dihydro-2H-chromen-6-yl)sulfonyl]-2,4-dihydro-1,3-benzoxazine

3-phenyl-6-[(3-phenyl-3,4-dihydro-2H-chromen-6-yl)sulfonyl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 147789935) has the molecular formula C29H25NO4S and a molecular weight of 483.59 g/mol. Its IUPAC name is 3-phenyl-6-[(3-phenyl-3,4-dihydro-2H-chromen-6-yl)sulfonyl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-phenyl-6-[(3-phenyl-3,4-dihydro-2H-chromen-6-yl)sulfonyl]-2,4-dihydro-1,3-benzoxazine
PubChem CID147789935
Molecular FormulaC29H25NO4S
Molecular Weight483.59 g/mol
Exact Mass483.15
IUPAC Name3-phenyl-6-[(3-phenyl-3,4-dihydro-2H-chromen-6-yl)sulfonyl]-2,4-dihydro-1,3-benzoxazine
SMILESO=S(=O)(c1ccc2c(c1)CC(c1ccccc1)CO2)c1ccc2c(c1)CN(c1ccccc1)CO2
InChIInChI=1S/C29H25NO4S/c31-35(32,26-11-13-28-22(16-26)15-24(19-33-28)21-7-3-1-4-8-21)27-12-14-29-23(17-27)18-30(20-34-29)25-9-5-2-6-10-25/h1-14,16-17,24H,15,18-20H2
InChIKeyHJKWRESIIIOWTG-UHFFFAOYSA-N
XLogP5.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-6-[(3-phenyl-3,4-dihydro-2H-chromen-6-yl)sulfonyl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-phenyl-6-[(3-phenyl-3,4-dihydro-2H-chromen-6-yl)sulfonyl]-2,4-dihydro-1,3-benzoxazine (CID 147789935) is 3-phenyl-6-[(3-phenyl-3,4-dihydro-2H-chromen-6-yl)sulfonyl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-phenyl-6-[(3-phenyl-3,4-dihydro-2H-chromen-6-yl)sulfonyl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-phenyl-6-[(3-phenyl-3,4-dihydro-2H-chromen-6-yl)sulfonyl]-2,4-dihydro-1,3-benzoxazine is O=S(=O)(c1ccc2c(c1)CC(c1ccccc1)CO2)c1ccc2c(c1)CN(c1ccccc1)CO2.
What is the InChIKey of 3-phenyl-6-[(3-phenyl-3,4-dihydro-2H-chromen-6-yl)sulfonyl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is HJKWRESIIIOWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO4S/c31-35(32,26-11-13-28-22(16-26)15-24(19-33-28)21-7-3-1-4-8-21)27-12-14-29-23(17-27)18-30(20-34-29)25-9-5-2-6-10-25/h1-14,16-17,24H,15,18-20H2.
What are the key properties of 3-phenyl-6-[(3-phenyl-3,4-dihydro-2H-chromen-6-yl)sulfonyl]-2,4-dihydro-1,3-benzoxazine?
3-phenyl-6-[(3-phenyl-3,4-dihydro-2H-chromen-6-yl)sulfonyl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 483.59 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-6-[(3-phenyl-3,4-dihydro-2H-chromen-6-yl)sulfonyl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 147789935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).