N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-phenylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide

C30H26F3N3O5S — CID 140905174

IUPACN-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-phenylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CN(c2ccccc2)C[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C30H26F3N3O5S/c31-30(32,33)41-21-14-16-22(17-15-21)42(38,39)34-23-18-35(20-8-2-1-3-9-20)19-26(29(23)37)36-24-10-4-6-12-27(24)40-28-13-7-5-11-25(28)36/h1-17,23,26,29,34,37H,18-19H2/t23-,26+,29+/m1/s1
InChIKeyVUMRLNDESCDYSU-IXLXJOPFSA-N
MW597.62 g/mol
LogP5.43
Rot. Bonds6

About N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-phenylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide

N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-phenylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 140905174) has the molecular formula C30H26F3N3O5S and a molecular weight of 597.62 g/mol. Its IUPAC name is N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-phenylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-phenylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID140905174
Molecular FormulaC30H26F3N3O5S
Molecular Weight597.62 g/mol
Exact Mass597.15
IUPAC NameN-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-phenylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CN(c2ccccc2)C[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C30H26F3N3O5S/c31-30(32,33)41-21-14-16-22(17-15-21)42(38,39)34-23-18-35(20-8-2-1-3-9-20)19-26(29(23)37)36-24-10-4-6-12-27(24)40-28-13-7-5-11-25(28)36/h1-17,23,26,29,34,37H,18-19H2/t23-,26+,29+/m1/s1
InChIKeyVUMRLNDESCDYSU-IXLXJOPFSA-N
XLogP5.43
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.62
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-phenylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-phenylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide (CID 140905174) is N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-phenylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-phenylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-phenylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(N[C@@H]1CN(c2ccccc2)C[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-phenylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is VUMRLNDESCDYSU-IXLXJOPFSA-N. The full InChI is InChI=1S/C30H26F3N3O5S/c31-30(32,33)41-21-14-16-22(17-15-21)42(38,39)34-23-18-35(20-8-2-1-3-9-20)19-26(29(23)37)36-24-10-4-6-12-27(24)40-28-13-7-5-11-25(28)36/h1-17,23,26,29,34,37H,18-19H2/t23-,26+,29+/m1/s1.
What are the key properties of N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-phenylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-phenylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 597.62 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-phenylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 140905174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).