3-(1,1-difluoro-3-methyl-2-methylidenebutoxy)-N-[(1R,2R,3S)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]benzenesulfonamide

C30H32F2N2O5S — CID 159657626

IUPAC3-(1,1-difluoro-3-methyl-2-methylidenebutoxy)-N-[(1R,2R,3S)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]benzenesulfonamide
SMILESC=C(C(C)C)C(F)(F)Oc1cccc(S(=O)(=O)N[C@@H]2CCC[C@H](N3c4ccccc4Oc4ccccc43)[C@H]2O)c1
InChIInChI=1S/C30H32F2N2O5S/c1-19(2)20(3)30(31,32)39-21-10-8-11-22(18-21)40(36,37)33-23-12-9-15-26(29(23)35)34-24-13-4-6-16-27(24)38-28-17-7-5-14-25(28)34/h4-8,10-11,13-14,16-19,23,26,29,33,35H,3,9,12,15H2,1-2H3/t23-,26+,29+/m1/s1
InChIKeySIWQDTIWZKKTSU-IXLXJOPFSA-N
MW570.66 g/mol
LogP6.37
Rot. Bonds8

About 3-(1,1-difluoro-3-methyl-2-methylidenebutoxy)-N-[(1R,2R,3S)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]benzenesulfonamide

3-(1,1-difluoro-3-methyl-2-methylidenebutoxy)-N-[(1R,2R,3S)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]benzenesulfonamide (PubChem CID 159657626) has the molecular formula C30H32F2N2O5S and a molecular weight of 570.66 g/mol. Its IUPAC name is 3-(1,1-difluoro-3-methyl-2-methylidenebutoxy)-N-[(1R,2R,3S)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(1,1-difluoro-3-methyl-2-methylidenebutoxy)-N-[(1R,2R,3S)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]benzenesulfonamide
PubChem CID159657626
Molecular FormulaC30H32F2N2O5S
Molecular Weight570.66 g/mol
Exact Mass570.20
IUPAC Name3-(1,1-difluoro-3-methyl-2-methylidenebutoxy)-N-[(1R,2R,3S)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]benzenesulfonamide
SMILESC=C(C(C)C)C(F)(F)Oc1cccc(S(=O)(=O)N[C@@H]2CCC[C@H](N3c4ccccc4Oc4ccccc43)[C@H]2O)c1
InChIInChI=1S/C30H32F2N2O5S/c1-19(2)20(3)30(31,32)39-21-10-8-11-22(18-21)40(36,37)33-23-12-9-15-26(29(23)35)34-24-13-4-6-16-27(24)38-28-17-7-5-14-25(28)34/h4-8,10-11,13-14,16-19,23,26,29,33,35H,3,9,12,15H2,1-2H3/t23-,26+,29+/m1/s1
InChIKeySIWQDTIWZKKTSU-IXLXJOPFSA-N
XLogP6.37
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.66
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxazin-10-yl]cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 123229562
N-[(1S,2S)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]methanesulfonamide
CID 161459830
N-[(1R,2R)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]-4-propanoylbenzenesulfonamide
CID 155077305
2-[[[2-chloro-4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-6-phenoxazin-10-ylcyclohexan-1-ol
CID 166592350
N-[3-(3,7-difluorophenoxazin-10-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 123596834
2-phenoxazin-10-yl-6-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol
CID 166592772
N-[(3S,4S,5R)-4-hydroxy-5-phenoxazin-10-yloxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 126673571
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-[(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-(1-acetyl-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 155084059
2-chloro-N-[(1R,2R)-2-methyl-3-phenoxazin-10-ylcyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 155061378

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoro-3-methyl-2-methylidenebutoxy)-N-[(1R,2R,3S)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]benzenesulfonamide?
The IUPAC name of 3-(1,1-difluoro-3-methyl-2-methylidenebutoxy)-N-[(1R,2R,3S)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]benzenesulfonamide (CID 159657626) is 3-(1,1-difluoro-3-methyl-2-methylidenebutoxy)-N-[(1R,2R,3S)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]benzenesulfonamide.
What is the SMILES notation for 3-(1,1-difluoro-3-methyl-2-methylidenebutoxy)-N-[(1R,2R,3S)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]benzenesulfonamide?
The canonical SMILES for 3-(1,1-difluoro-3-methyl-2-methylidenebutoxy)-N-[(1R,2R,3S)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]benzenesulfonamide is C=C(C(C)C)C(F)(F)Oc1cccc(S(=O)(=O)N[C@@H]2CCC[C@H](N3c4ccccc4Oc4ccccc43)[C@H]2O)c1.
What is the InChIKey of 3-(1,1-difluoro-3-methyl-2-methylidenebutoxy)-N-[(1R,2R,3S)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]benzenesulfonamide?
The InChIKey is SIWQDTIWZKKTSU-IXLXJOPFSA-N. The full InChI is InChI=1S/C30H32F2N2O5S/c1-19(2)20(3)30(31,32)39-21-10-8-11-22(18-21)40(36,37)33-23-12-9-15-26(29(23)35)34-24-13-4-6-16-27(24)38-28-17-7-5-14-25(28)34/h4-8,10-11,13-14,16-19,23,26,29,33,35H,3,9,12,15H2,1-2H3/t23-,26+,29+/m1/s1.
What are the key properties of 3-(1,1-difluoro-3-methyl-2-methylidenebutoxy)-N-[(1R,2R,3S)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]benzenesulfonamide?
3-(1,1-difluoro-3-methyl-2-methylidenebutoxy)-N-[(1R,2R,3S)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]benzenesulfonamide has a molecular weight of 570.66 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoro-3-methyl-2-methylidenebutoxy)-N-[(1R,2R,3S)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]benzenesulfonamide is sourced from PubChem (CID 159657626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).