4-[(1R,2R)-2-phenylcyclopropyl]benzo[h][1,2,3]benzoxathiazine 2,2-dioxide

C20H15NO3S — CID 139194023

IUPAC4-[(1R,2R)-2-phenylcyclopropyl]benzo[h][1,2,3]benzoxathiazine 2,2-dioxide
SMILESO=S1(=O)N=C([C@@H]2C[C@H]2c2ccccc2)c2ccc3ccccc3c2O1
InChIInChI=1S/C20H15NO3S/c22-25(23)21-19(18-12-17(18)13-6-2-1-3-7-13)16-11-10-14-8-4-5-9-15(14)20(16)24-25/h1-11,17-18H,12H2/t17-,18+/m0/s1
InChIKeyMXHYPGYGWCSPNC-ZWKOTPCHSA-N
MW349.41 g/mol
LogP4.07
Rot. Bonds2

About 4-[(1R,2R)-2-phenylcyclopropyl]benzo[h][1,2,3]benzoxathiazine 2,2-dioxide

4-[(1R,2R)-2-phenylcyclopropyl]benzo[h][1,2,3]benzoxathiazine 2,2-dioxide (PubChem CID 139194023) has the molecular formula C20H15NO3S and a molecular weight of 349.41 g/mol. Its IUPAC name is 4-[(1R,2R)-2-phenylcyclopropyl]benzo[h][1,2,3]benzoxathiazine 2,2-dioxide.

Molecular Properties

Compound Name4-[(1R,2R)-2-phenylcyclopropyl]benzo[h][1,2,3]benzoxathiazine 2,2-dioxide
PubChem CID139194023
Molecular FormulaC20H15NO3S
Molecular Weight349.41 g/mol
Exact Mass349.08
IUPAC Name4-[(1R,2R)-2-phenylcyclopropyl]benzo[h][1,2,3]benzoxathiazine 2,2-dioxide
SMILESO=S1(=O)N=C([C@@H]2C[C@H]2c2ccccc2)c2ccc3ccccc3c2O1
InChIInChI=1S/C20H15NO3S/c22-25(23)21-19(18-12-17(18)13-6-2-1-3-7-13)16-11-10-14-8-4-5-9-15(14)20(16)24-25/h1-11,17-18H,12H2/t17-,18+/m0/s1
InChIKeyMXHYPGYGWCSPNC-ZWKOTPCHSA-N
XLogP4.07
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-2-phenylcyclopropyl]benzo[h][1,2,3]benzoxathiazine 2,2-dioxide?
The IUPAC name of 4-[(1R,2R)-2-phenylcyclopropyl]benzo[h][1,2,3]benzoxathiazine 2,2-dioxide (CID 139194023) is 4-[(1R,2R)-2-phenylcyclopropyl]benzo[h][1,2,3]benzoxathiazine 2,2-dioxide.
What is the SMILES notation for 4-[(1R,2R)-2-phenylcyclopropyl]benzo[h][1,2,3]benzoxathiazine 2,2-dioxide?
The canonical SMILES for 4-[(1R,2R)-2-phenylcyclopropyl]benzo[h][1,2,3]benzoxathiazine 2,2-dioxide is O=S1(=O)N=C([C@@H]2C[C@H]2c2ccccc2)c2ccc3ccccc3c2O1.
What is the InChIKey of 4-[(1R,2R)-2-phenylcyclopropyl]benzo[h][1,2,3]benzoxathiazine 2,2-dioxide?
The InChIKey is MXHYPGYGWCSPNC-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H15NO3S/c22-25(23)21-19(18-12-17(18)13-6-2-1-3-7-13)16-11-10-14-8-4-5-9-15(14)20(16)24-25/h1-11,17-18H,12H2/t17-,18+/m0/s1.
What are the key properties of 4-[(1R,2R)-2-phenylcyclopropyl]benzo[h][1,2,3]benzoxathiazine 2,2-dioxide?
4-[(1R,2R)-2-phenylcyclopropyl]benzo[h][1,2,3]benzoxathiazine 2,2-dioxide has a molecular weight of 349.41 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R)-2-phenylcyclopropyl]benzo[h][1,2,3]benzoxathiazine 2,2-dioxide is sourced from PubChem (CID 139194023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).