N-[(1S,3R)-1-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-9-phenylmethoxynonyl]-4-methylbenzenesulfinamide

C31H39NO6S — CID 101073014

IUPACN-[(1S,3R)-1-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-9-phenylmethoxynonyl]-4-methylbenzenesulfinamide
SMILESCOc1ccc([C@H](C[C@@H](O)CC(=O)CCCCOCc2ccccc2)NS(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C31H39NO6S/c1-23-12-15-28(16-13-23)39(35)32-29(25-14-17-30(36-2)31(19-25)37-3)21-27(34)20-26(33)11-7-8-18-38-22-24-9-5-4-6-10-24/h4-6,9-10,12-17,19,27,29,32,34H,7-8,11,18,20-22H2,1-3H3/t27-,29-,39?/m0/s1
InChIKeyDEVGSGULONHFQS-NTKITLQUSA-N
MW553.72 g/mol
LogP5.46
Rot. Bonds17

About N-[(1S,3R)-1-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-9-phenylmethoxynonyl]-4-methylbenzenesulfinamide

N-[(1S,3R)-1-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-9-phenylmethoxynonyl]-4-methylbenzenesulfinamide (PubChem CID 101073014) has the molecular formula C31H39NO6S and a molecular weight of 553.72 g/mol. Its IUPAC name is N-[(1S,3R)-1-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-9-phenylmethoxynonyl]-4-methylbenzenesulfinamide.

Molecular Properties

Compound NameN-[(1S,3R)-1-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-9-phenylmethoxynonyl]-4-methylbenzenesulfinamide
PubChem CID101073014
Molecular FormulaC31H39NO6S
Molecular Weight553.72 g/mol
Exact Mass553.25
IUPAC NameN-[(1S,3R)-1-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-9-phenylmethoxynonyl]-4-methylbenzenesulfinamide
SMILESCOc1ccc([C@H](C[C@@H](O)CC(=O)CCCCOCc2ccccc2)NS(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C31H39NO6S/c1-23-12-15-28(16-13-23)39(35)32-29(25-14-17-30(36-2)31(19-25)37-3)21-27(34)20-26(33)11-7-8-18-38-22-24-9-5-4-6-10-24/h4-6,9-10,12-17,19,27,29,32,34H,7-8,11,18,20-22H2,1-3H3/t27-,29-,39?/m0/s1
InChIKeyDEVGSGULONHFQS-NTKITLQUSA-N
XLogP5.46
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.72
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-1-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-9-phenylmethoxynonyl]-4-methylbenzenesulfinamide?
The IUPAC name of N-[(1S,3R)-1-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-9-phenylmethoxynonyl]-4-methylbenzenesulfinamide (CID 101073014) is N-[(1S,3R)-1-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-9-phenylmethoxynonyl]-4-methylbenzenesulfinamide.
What is the SMILES notation for N-[(1S,3R)-1-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-9-phenylmethoxynonyl]-4-methylbenzenesulfinamide?
The canonical SMILES for N-[(1S,3R)-1-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-9-phenylmethoxynonyl]-4-methylbenzenesulfinamide is COc1ccc([C@H](C[C@@H](O)CC(=O)CCCCOCc2ccccc2)NS(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of N-[(1S,3R)-1-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-9-phenylmethoxynonyl]-4-methylbenzenesulfinamide?
The InChIKey is DEVGSGULONHFQS-NTKITLQUSA-N. The full InChI is InChI=1S/C31H39NO6S/c1-23-12-15-28(16-13-23)39(35)32-29(25-14-17-30(36-2)31(19-25)37-3)21-27(34)20-26(33)11-7-8-18-38-22-24-9-5-4-6-10-24/h4-6,9-10,12-17,19,27,29,32,34H,7-8,11,18,20-22H2,1-3H3/t27-,29-,39?/m0/s1.
What are the key properties of N-[(1S,3R)-1-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-9-phenylmethoxynonyl]-4-methylbenzenesulfinamide?
N-[(1S,3R)-1-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-9-phenylmethoxynonyl]-4-methylbenzenesulfinamide has a molecular weight of 553.72 g/mol, XLogP of 5.46, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-1-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-9-phenylmethoxynonyl]-4-methylbenzenesulfinamide is sourced from PubChem (CID 101073014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).