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

C40H30N2O6S2 — CID 139194022

IUPAC4-[(1R,2R)-2-phenylcyclopropyl]benzo[h][1,2,3]benzoxathiazine 2,2-dioxide;4-[(1S,2S)-2-phenylcyclopropyl]benzo[h][1,2,3]benzoxathiazine 2,2-dioxide
SMILESO=S1(=O)N=C([C@@H]2C[C@H]2c2ccccc2)c2ccc3ccccc3c2O1.O=S1(=O)N=C([C@H]2C[C@@H]2c2ccccc2)c2ccc3ccccc3c2O1
InChIInChI=1S/2C20H15NO3S/c2*22-25(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/h2*1-11,17-18H,12H2/t2*17-,18+/m10/s1
InChIKeyIUMMRBSHUVPVDX-QVUSPSOHSA-N
MW698.82 g/mol
LogP8.14
Rot. Bonds4

About 4-[(1R,2R)-2-phenylcyclopropyl]benzo[h][1,2,3]benzoxathiazine 2,2-dioxide;4-[(1S,2S)-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;4-[(1S,2S)-2-phenylcyclopropyl]benzo[h][1,2,3]benzoxathiazine 2,2-dioxide (PubChem CID 139194022) has the molecular formula C40H30N2O6S2 and a molecular weight of 698.82 g/mol. Its IUPAC name is 4-[(1R,2R)-2-phenylcyclopropyl]benzo[h][1,2,3]benzoxathiazine 2,2-dioxide;4-[(1S,2S)-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;4-[(1S,2S)-2-phenylcyclopropyl]benzo[h][1,2,3]benzoxathiazine 2,2-dioxide
PubChem CID139194022
Molecular FormulaC40H30N2O6S2
Molecular Weight698.82 g/mol
Exact Mass698.15
IUPAC Name4-[(1R,2R)-2-phenylcyclopropyl]benzo[h][1,2,3]benzoxathiazine 2,2-dioxide;4-[(1S,2S)-2-phenylcyclopropyl]benzo[h][1,2,3]benzoxathiazine 2,2-dioxide
SMILESO=S1(=O)N=C([C@@H]2C[C@H]2c2ccccc2)c2ccc3ccccc3c2O1.O=S1(=O)N=C([C@H]2C[C@@H]2c2ccccc2)c2ccc3ccccc3c2O1
InChIInChI=1S/2C20H15NO3S/c2*22-25(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/h2*1-11,17-18H,12H2/t2*17-,18+/m10/s1
InChIKeyIUMMRBSHUVPVDX-QVUSPSOHSA-N
XLogP8.14
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.82
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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;4-[(1S,2S)-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;4-[(1S,2S)-2-phenylcyclopropyl]benzo[h][1,2,3]benzoxathiazine 2,2-dioxide (CID 139194022) is 4-[(1R,2R)-2-phenylcyclopropyl]benzo[h][1,2,3]benzoxathiazine 2,2-dioxide;4-[(1S,2S)-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;4-[(1S,2S)-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;4-[(1S,2S)-2-phenylcyclopropyl]benzo[h][1,2,3]benzoxathiazine 2,2-dioxide is O=S1(=O)N=C([C@@H]2C[C@H]2c2ccccc2)c2ccc3ccccc3c2O1.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;4-[(1S,2S)-2-phenylcyclopropyl]benzo[h][1,2,3]benzoxathiazine 2,2-dioxide?
The InChIKey is IUMMRBSHUVPVDX-QVUSPSOHSA-N. The full InChI is InChI=1S/2C20H15NO3S/c2*22-25(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/h2*1-11,17-18H,12H2/t2*17-,18+/m10/s1.
What are the key properties of 4-[(1R,2R)-2-phenylcyclopropyl]benzo[h][1,2,3]benzoxathiazine 2,2-dioxide;4-[(1S,2S)-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;4-[(1S,2S)-2-phenylcyclopropyl]benzo[h][1,2,3]benzoxathiazine 2,2-dioxide has a molecular weight of 698.82 g/mol, XLogP of 8.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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;4-[(1S,2S)-2-phenylcyclopropyl]benzo[h][1,2,3]benzoxathiazine 2,2-dioxide is sourced from PubChem (CID 139194022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).