N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-pyrimidin-4-ylpiperidin-3-yl]-4-methylbenzenesulfonamide

C28H27N5O4S — CID 159416768

IUPACN-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-pyrimidin-4-ylpiperidin-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CN(c3ccncn3)C[C@H](N3c4ccccc4Oc4ccccc43)[C@H]2O)cc1
InChIInChI=1S/C28H27N5O4S/c1-19-10-12-20(13-11-19)38(35,36)31-21-16-32(27-14-15-29-18-30-27)17-24(28(21)34)33-22-6-2-4-8-25(22)37-26-9-5-3-7-23(26)33/h2-15,18,21,24,28,31,34H,16-17H2,1H3/t21-,24+,28+/m1/s1
InChIKeyQDAUWKGXZHJROZ-NZRVCZAQSA-N
MW529.62 g/mol
LogP3.63
Rot. Bonds5

About N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-pyrimidin-4-ylpiperidin-3-yl]-4-methylbenzenesulfonamide

N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-pyrimidin-4-ylpiperidin-3-yl]-4-methylbenzenesulfonamide (PubChem CID 159416768) has the molecular formula C28H27N5O4S and a molecular weight of 529.62 g/mol. Its IUPAC name is N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-pyrimidin-4-ylpiperidin-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-pyrimidin-4-ylpiperidin-3-yl]-4-methylbenzenesulfonamide
PubChem CID159416768
Molecular FormulaC28H27N5O4S
Molecular Weight529.62 g/mol
Exact Mass529.18
IUPAC NameN-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-pyrimidin-4-ylpiperidin-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CN(c3ccncn3)C[C@H](N3c4ccccc4Oc4ccccc43)[C@H]2O)cc1
InChIInChI=1S/C28H27N5O4S/c1-19-10-12-20(13-11-19)38(35,36)31-21-16-32(27-14-15-29-18-30-27)17-24(28(21)34)33-22-6-2-4-8-25(22)37-26-9-5-3-7-23(26)33/h2-15,18,21,24,28,31,34H,16-17H2,1H3/t21-,24+,28+/m1/s1
InChIKeyQDAUWKGXZHJROZ-NZRVCZAQSA-N
XLogP3.63
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(3S,4S,5R)-5-carbazol-9-yl-4-hydroxyoxan-3-yl]-4-methylbenzenesulfonamide;bis(N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yloxan-3-yl]-3-methylbenzenesulfonamide);N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-pyrimidin-2-ylpiperidin-3-yl]-4-methylbenzenesulfonamide;N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-pyrimidin-4-ylpiperidin-3-yl]-4-methylbenzenesulfonamide
CID 159416765
N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-phenylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 140905174
4-amino-N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yloxan-3-yl]benzenesulfonamide
CID 126673697
N-[(1R,2R,3S)-3-(6H-benzo[c][1,5]benzoxazepin-11-yl)-2-hydroxycyclohexyl]-4-methylbenzenesulfonamide;N-[(1R,2R,3S)-3-carbazol-9-yl-2-hydroxycyclohexyl]benzenesulfonamide;N-[(1S,2S,3R)-3-carbazol-9-yl-2-hydroxycyclohexyl]-4-methylbenzenesulfonamide;tetrakis(N-[(1R,2R,3S)-3-carbazol-9-yl-2-hydroxycyclohexyl]-4-methylbenzenesulfonamide);N-[(1R,2R)-3-carbazol-9-yl-2-hydroxycyclohexyl]-4-methylbenzenesulfonamide;N-[(1R,2R)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]-4-methylbenzenesulfonamide;N-[(1S,2S,3S)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]-4-methylbenzenesulfonamide;N-[(1S,2S,3R)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]-4-methylbenzenesulfonamide
CID 161192214
N-[(1R,2R)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]-4-propanoylbenzenesulfonamide
CID 155077305
N-(1-acetyl-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 155084059
methyl (3S,4R,5R)-4-hydroxy-3-phenoxazin-10-yl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 126673519
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
(3S,4R,5R)-4-hydroxy-3-phenoxazin-10-yl-N-phenyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxamide
CID 155084025
N-[(3S,4S,5R)-4-hydroxy-5-phenoxazin-10-yloxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 126673571
N-[(1S,2S)-2-hydroxy-3-phenoxazin-10-ylcyclohexyl]methanesulfonamide
CID 161459830
N-[(3R,4R)-1-acetyl-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;N-[(3R,4R)-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 158285854

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-pyrimidin-4-ylpiperidin-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-pyrimidin-4-ylpiperidin-3-yl]-4-methylbenzenesulfonamide (CID 159416768) is N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-pyrimidin-4-ylpiperidin-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-pyrimidin-4-ylpiperidin-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-pyrimidin-4-ylpiperidin-3-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H]2CN(c3ccncn3)C[C@H](N3c4ccccc4Oc4ccccc43)[C@H]2O)cc1.
What is the InChIKey of N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-pyrimidin-4-ylpiperidin-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is QDAUWKGXZHJROZ-NZRVCZAQSA-N. The full InChI is InChI=1S/C28H27N5O4S/c1-19-10-12-20(13-11-19)38(35,36)31-21-16-32(27-14-15-29-18-30-27)17-24(28(21)34)33-22-6-2-4-8-25(22)37-26-9-5-3-7-23(26)33/h2-15,18,21,24,28,31,34H,16-17H2,1H3/t21-,24+,28+/m1/s1.
What are the key properties of N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-pyrimidin-4-ylpiperidin-3-yl]-4-methylbenzenesulfonamide?
N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-pyrimidin-4-ylpiperidin-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 529.62 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-pyrimidin-4-ylpiperidin-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 159416768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).