N-[(1R,2R)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]-4-propanoylbenzenesulfonamide

C27H28N2O5S — CID 155077305

IUPACN-[(1R,2R)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]-4-propanoylbenzenesulfonamide
SMILESCCC(=O)c1ccc(S(=O)(=O)N[C@@H]2CCCC(N3c4ccccc4Oc4ccccc43)[C@H]2O)cc1
InChIInChI=1S/C27H28N2O5S/c1-2-24(30)18-14-16-19(17-15-18)35(32,33)28-20-8-7-11-23(27(20)31)29-21-9-3-5-12-25(21)34-26-13-6-4-10-22(26)29/h3-6,9-10,12-17,20,23,27-28,31H,2,7-8,11H2,1H3/t20-,23?,27+/m1/s1
InChIKeyYTLVZIOYRURERN-UKGJWRKASA-N
MW492.60 g/mol
LogP4.78
Rot. Bonds6

About N-[(1R,2R)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]-4-propanoylbenzenesulfonamide

N-[(1R,2R)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]-4-propanoylbenzenesulfonamide (PubChem CID 155077305) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is N-[(1R,2R)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]-4-propanoylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]-4-propanoylbenzenesulfonamide
PubChem CID155077305
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC NameN-[(1R,2R)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]-4-propanoylbenzenesulfonamide
SMILESCCC(=O)c1ccc(S(=O)(=O)N[C@@H]2CCCC(N3c4ccccc4Oc4ccccc43)[C@H]2O)cc1
InChIInChI=1S/C27H28N2O5S/c1-2-24(30)18-14-16-19(17-15-18)35(32,33)28-20-8-7-11-23(27(20)31)29-21-9-3-5-12-25(21)34-26-13-6-4-10-22(26)29/h3-6,9-10,12-17,20,23,27-28,31H,2,7-8,11H2,1H3/t20-,23?,27+/m1/s1
InChIKeyYTLVZIOYRURERN-UKGJWRKASA-N
XLogP4.78
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]-4-propanoylbenzenesulfonamide?
The IUPAC name of N-[(1R,2R)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]-4-propanoylbenzenesulfonamide (CID 155077305) is N-[(1R,2R)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]-4-propanoylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,2R)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]-4-propanoylbenzenesulfonamide?
The canonical SMILES for N-[(1R,2R)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]-4-propanoylbenzenesulfonamide is CCC(=O)c1ccc(S(=O)(=O)N[C@@H]2CCCC(N3c4ccccc4Oc4ccccc43)[C@H]2O)cc1.
What is the InChIKey of N-[(1R,2R)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]-4-propanoylbenzenesulfonamide?
The InChIKey is YTLVZIOYRURERN-UKGJWRKASA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-2-24(30)18-14-16-19(17-15-18)35(32,33)28-20-8-7-11-23(27(20)31)29-21-9-3-5-12-25(21)34-26-13-6-4-10-22(26)29/h3-6,9-10,12-17,20,23,27-28,31H,2,7-8,11H2,1H3/t20-,23?,27+/m1/s1.
What are the key properties of N-[(1R,2R)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]-4-propanoylbenzenesulfonamide?
N-[(1R,2R)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]-4-propanoylbenzenesulfonamide has a molecular weight of 492.60 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]-4-propanoylbenzenesulfonamide is sourced from PubChem (CID 155077305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).