N-[5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-5-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide

C25H35N3O5S — CID 59820078

IUPACN-[5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-5-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCCCC(=O)N2CCC(O)(c3cccnc3)CC2)c(C)c1
InChIInChI=1S/C25H35N3O5S/c1-19-16-22(33-4)17-20(2)24(19)34(31,32)27(3)13-6-5-9-23(29)28-14-10-25(30,11-15-28)21-8-7-12-26-18-21/h7-8,12,16-18,30H,5-6,9-11,13-15H2,1-4H3
InChIKeyCTJQNKFTKYLARG-UHFFFAOYSA-N
MW489.64 g/mol
LogP3.01
Rot. Bonds9

About N-[5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-5-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide

N-[5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-5-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (PubChem CID 59820078) has the molecular formula C25H35N3O5S and a molecular weight of 489.64 g/mol. Its IUPAC name is N-[5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-5-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-5-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
PubChem CID59820078
Molecular FormulaC25H35N3O5S
Molecular Weight489.64 g/mol
Exact Mass489.23
IUPAC NameN-[5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-5-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCCCC(=O)N2CCC(O)(c3cccnc3)CC2)c(C)c1
InChIInChI=1S/C25H35N3O5S/c1-19-16-22(33-4)17-20(2)24(19)34(31,32)27(3)13-6-5-9-23(29)28-14-10-25(30,11-15-28)21-8-7-12-26-18-21/h7-8,12,16-18,30H,5-6,9-11,13-15H2,1-4H3
InChIKeyCTJQNKFTKYLARG-UHFFFAOYSA-N
XLogP3.01
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N-[4-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-4-oxobutyl]-N-methylbenzenesulfonamide
CID 25008585
1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone
CID 24771854
N-[2-[2-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide
CID 87783571
1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-[[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]ethanone
CID 69323895
formic acid;4-methoxy-N,2,6-trimethyl-N-[5-oxo-7-(1-pyridin-4-ylpiperidin-4-yl)heptyl]benzenesulfonamide
CID 123244494
N-[2-[2-(4-ethenyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 59820135
N-[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 59597592
1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-3-[(3R)-1-methylpiperidin-3-yl]propan-1-one
CID 97197401
N-[2-[4-(dimethylamino)-4-pyridin-3-ylcyclohexyl]ethyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;N,N-dimethyl-4-[2-(methylamino)ethyl]-1-pyridin-3-ylcyclohexan-1-amine;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetic acid
CID 159239717
(3,4-dimethoxyphenyl)-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone
CID 16668120
ethyl 3-hydroxy-3-pyridin-3-ylpyrrolidine-1-carboxylate
CID 86101343
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-3H-indole-5-carboxylic acid
CID 58101786

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-5-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-5-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (CID 59820078) is N-[5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-5-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-5-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-5-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is COc1cc(C)c(S(=O)(=O)N(C)CCCCC(=O)N2CCC(O)(c3cccnc3)CC2)c(C)c1.
What is the InChIKey of N-[5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-5-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The InChIKey is CTJQNKFTKYLARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O5S/c1-19-16-22(33-4)17-20(2)24(19)34(31,32)27(3)13-6-5-9-23(29)28-14-10-25(30,11-15-28)21-8-7-12-26-18-21/h7-8,12,16-18,30H,5-6,9-11,13-15H2,1-4H3.
What are the key properties of N-[5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-5-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
N-[5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-5-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide has a molecular weight of 489.64 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-5-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 59820078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).