2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]acetamide

C26H36N4O5S — CID 58116333

IUPAC2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCC(=O)CCC2CCN(c3ccncc3)CC2)c(C)c1
InChIInChI=1S/C26H36N4O5S/c1-19-15-24(35-4)16-20(2)26(19)36(33,34)29(3)18-25(32)28-17-23(31)6-5-21-9-13-30(14-10-21)22-7-11-27-12-8-22/h7-8,11-12,15-16,21H,5-6,9-10,13-14,17-18H2,1-4H3,(H,28,32)
InChIKeyHZGTWQGCJIPKOR-UHFFFAOYSA-N
MW516.66 g/mol
LogP2.71
Rot. Bonds11

About 2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]acetamide

2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]acetamide (PubChem CID 58116333) has the molecular formula C26H36N4O5S and a molecular weight of 516.66 g/mol. Its IUPAC name is 2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]acetamide.

Molecular Properties

Compound Name2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]acetamide
PubChem CID58116333
Molecular FormulaC26H36N4O5S
Molecular Weight516.66 g/mol
Exact Mass516.24
IUPAC Name2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCC(=O)CCC2CCN(c3ccncc3)CC2)c(C)c1
InChIInChI=1S/C26H36N4O5S/c1-19-15-24(35-4)16-20(2)26(19)36(33,34)29(3)18-25(32)28-17-23(31)6-5-21-9-13-30(14-10-21)22-7-11-27-12-8-22/h7-8,11-12,15-16,21H,5-6,9-10,13-14,17-18H2,1-4H3,(H,28,32)
InChIKeyHZGTWQGCJIPKOR-UHFFFAOYSA-N
XLogP2.71
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]acetamide?
The IUPAC name of 2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]acetamide (CID 58116333) is 2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]acetamide.
What is the SMILES notation for 2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]acetamide?
The canonical SMILES for 2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]acetamide is COc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCC(=O)CCC2CCN(c3ccncc3)CC2)c(C)c1.
What is the InChIKey of 2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]acetamide?
The InChIKey is HZGTWQGCJIPKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O5S/c1-19-15-24(35-4)16-20(2)26(19)36(33,34)29(3)18-25(32)28-17-23(31)6-5-21-9-13-30(14-10-21)22-7-11-27-12-8-22/h7-8,11-12,15-16,21H,5-6,9-10,13-14,17-18H2,1-4H3,(H,28,32).
What are the key properties of 2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]acetamide?
2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]acetamide has a molecular weight of 516.66 g/mol, XLogP of 2.71, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[2-oxo-4-(1-pyridin-4-ylpiperidin-4-yl)butyl]acetamide is sourced from PubChem (CID 58116333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).