4-methoxy-N,2,6-trimethyl-N-[2-[[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]amino]ethyl]benzenesulfonamide

C26H38N4O4S — CID 58116370

IUPAC4-methoxy-N,2,6-trimethyl-N-[2-[[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]amino]ethyl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCNCC(=O)CCC2CCN(c3ccncc3)CC2)c(C)c1
InChIInChI=1S/C26H38N4O4S/c1-20-17-25(34-4)18-21(2)26(20)35(32,33)29(3)16-13-28-19-24(31)6-5-22-9-14-30(15-10-22)23-7-11-27-12-8-23/h7-8,11-12,17-18,22,28H,5-6,9-10,13-16,19H2,1-4H3
InChIKeyAJSRZQCKUNPVTE-UHFFFAOYSA-N
MW502.68 g/mol
LogP3.18
Rot. Bonds12

About 4-methoxy-N,2,6-trimethyl-N-[2-[[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]amino]ethyl]benzenesulfonamide

4-methoxy-N,2,6-trimethyl-N-[2-[[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]amino]ethyl]benzenesulfonamide (PubChem CID 58116370) has the molecular formula C26H38N4O4S and a molecular weight of 502.68 g/mol. Its IUPAC name is 4-methoxy-N,2,6-trimethyl-N-[2-[[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N,2,6-trimethyl-N-[2-[[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]amino]ethyl]benzenesulfonamide
PubChem CID58116370
Molecular FormulaC26H38N4O4S
Molecular Weight502.68 g/mol
Exact Mass502.26
IUPAC Name4-methoxy-N,2,6-trimethyl-N-[2-[[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]amino]ethyl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCNCC(=O)CCC2CCN(c3ccncc3)CC2)c(C)c1
InChIInChI=1S/C26H38N4O4S/c1-20-17-25(34-4)18-21(2)26(20)35(32,33)29(3)16-13-28-19-24(31)6-5-22-9-14-30(15-10-22)23-7-11-27-12-8-23/h7-8,11-12,17-18,22,28H,5-6,9-10,13-16,19H2,1-4H3
InChIKeyAJSRZQCKUNPVTE-UHFFFAOYSA-N
XLogP3.18
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.68
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]acetamide
CID 58116333
formic acid;4-methoxy-N,2,6-trimethyl-N-[5-oxo-7-(1-pyridin-4-ylpiperidin-4-yl)heptyl]benzenesulfonamide
CID 123244494
2-[[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]acetyl]-methylamino]-N-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide
CID 59597561
3-[ethyl-[4-methoxy-2-methyl-6-(methyliminomethyl)phenyl]sulfonylamino]-N-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]propanamide
CID 143632027
4-methoxy-N,2,6-trimethyl-N-[4-[4-[4-(methylamino)piperidin-1-yl]phenyl]-3-oxobutyl]benzenesulfonamide
CID 58116179
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[2-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethylamino]pyrimidin-2-yl]oxyethyl]benzenesulfonamide
CID 46207189
N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 24849820
N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 59597790
4-methoxy-N,2,6-trimethyl-N-[2-[4-(4-pyridin-4-ylpiperazin-1-yl)pyrimidin-2-yl]oxyethyl]benzenesulfonamide
CID 46207164
tert-butyl N-[1-[4-[4-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-2-oxobutyl]phenyl]piperidin-4-yl]-N-methylcarbamate;4-methoxy-N,2,6-trimethyl-N-[4-[4-[4-(methylamino)piperidin-1-yl]phenyl]-3-oxobutyl]benzenesulfonamide
CID 158207028
4-methoxy-N,2,6-trimethyl-N-[3-oxo-4-(1-piperidin-4-ylpiperidin-4-yl)butyl]benzenesulfonamide
CID 58116191
N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 59597670

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N,2,6-trimethyl-N-[2-[[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N,2,6-trimethyl-N-[2-[[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]amino]ethyl]benzenesulfonamide (CID 58116370) is 4-methoxy-N,2,6-trimethyl-N-[2-[[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N,2,6-trimethyl-N-[2-[[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N,2,6-trimethyl-N-[2-[[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]amino]ethyl]benzenesulfonamide is COc1cc(C)c(S(=O)(=O)N(C)CCNCC(=O)CCC2CCN(c3ccncc3)CC2)c(C)c1.
What is the InChIKey of 4-methoxy-N,2,6-trimethyl-N-[2-[[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]amino]ethyl]benzenesulfonamide?
The InChIKey is AJSRZQCKUNPVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O4S/c1-20-17-25(34-4)18-21(2)26(20)35(32,33)29(3)16-13-28-19-24(31)6-5-22-9-14-30(15-10-22)23-7-11-27-12-8-23/h7-8,11-12,17-18,22,28H,5-6,9-10,13-16,19H2,1-4H3.
What are the key properties of 4-methoxy-N,2,6-trimethyl-N-[2-[[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]amino]ethyl]benzenesulfonamide?
4-methoxy-N,2,6-trimethyl-N-[2-[[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]amino]ethyl]benzenesulfonamide has a molecular weight of 502.68 g/mol, XLogP of 3.18, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N,2,6-trimethyl-N-[2-[[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 58116370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).