N-[3-(3,7-difluorophenoxazin-10-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide

C25H21F5N2O5S — CID 123596834

IUPACN-[3-(3,7-difluorophenoxazin-10-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NC1CCCC(N2c3ccc(F)cc3Oc3cc(F)ccc32)C1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H21F5N2O5S/c26-14-4-10-19-22(12-14)36-23-13-15(27)5-11-20(23)32(19)21-3-1-2-18(24(21)33)31-38(34,35)17-8-6-16(7-9-17)37-25(28,29)30/h4-13,18,21,24,31,33H,1-3H2
InChIKeyADLAPDMLZDMUCU-UHFFFAOYSA-N
MW556.51 g/mol
LogP5.37
Rot. Bonds5

About N-[3-(3,7-difluorophenoxazin-10-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[3-(3,7-difluorophenoxazin-10-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 123596834) has the molecular formula C25H21F5N2O5S and a molecular weight of 556.51 g/mol. Its IUPAC name is N-[3-(3,7-difluorophenoxazin-10-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(3,7-difluorophenoxazin-10-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID123596834
Molecular FormulaC25H21F5N2O5S
Molecular Weight556.51 g/mol
Exact Mass556.11
IUPAC NameN-[3-(3,7-difluorophenoxazin-10-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NC1CCCC(N2c3ccc(F)cc3Oc3cc(F)ccc32)C1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H21F5N2O5S/c26-14-4-10-19-22(12-14)36-23-13-15(27)5-11-20(23)32(19)21-3-1-2-18(24(21)33)31-38(34,35)17-8-6-16(7-9-17)37-25(28,29)30/h4-13,18,21,24,31,33H,1-3H2
InChIKeyADLAPDMLZDMUCU-UHFFFAOYSA-N
XLogP5.37
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.51
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxazin-10-yl]cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 123229562
N-[(1R,2R,3S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 118374266
N-[(2R)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 146830114
N-[(3R,4R,5S)-5-(3,7-dichlorophenoxazin-10-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 126694185
N-[(1R,2R)-3-(3-fluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 134402065
N-[(3S,4S,5R)-4-hydroxy-5-phenoxazin-10-yloxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 126673571
N-[(3S,4S,5R)-5-(3-fluorophenothiazin-10-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 140905127
N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-phenylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 140905174
N-[(1R,2R,3S)-3-amino-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 126691146
2-phenoxazin-10-yl-6-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol
CID 166592772
2-amino-6-phenoxazin-10-ylcyclohexan-1-ol;N,N-diethylethanamine;N-(2-hydroxy-3-phenoxazin-10-ylcyclohexyl)-4-(trifluoromethoxy)benzenesulfonamide;4-methylbenzenesulfonyl chloride
CID 157421463
N-(1-acetyl-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 155084059

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,7-difluorophenoxazin-10-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[3-(3,7-difluorophenoxazin-10-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 123596834) is N-[3-(3,7-difluorophenoxazin-10-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[3-(3,7-difluorophenoxazin-10-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[3-(3,7-difluorophenoxazin-10-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NC1CCCC(N2c3ccc(F)cc3Oc3cc(F)ccc32)C1O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[3-(3,7-difluorophenoxazin-10-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is ADLAPDMLZDMUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5N2O5S/c26-14-4-10-19-22(12-14)36-23-13-15(27)5-11-20(23)32(19)21-3-1-2-18(24(21)33)31-38(34,35)17-8-6-16(7-9-17)37-25(28,29)30/h4-13,18,21,24,31,33H,1-3H2.
What are the key properties of N-[3-(3,7-difluorophenoxazin-10-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[3-(3,7-difluorophenoxazin-10-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 556.51 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,7-difluorophenoxazin-10-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 123596834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).