2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(2-propyl-3H-benzimidazol-5-yl)methyl]acetamide

C26H36N4O5S — CID 59597572

IUPAC2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(2-propyl-3H-benzimidazol-5-yl)methyl]acetamide
SMILESCCCc1nc2ccc(CN(C)C(=O)COCCN(C)S(=O)(=O)c3c(C)cc(OC)cc3C)cc2[nH]1
InChIInChI=1S/C26H36N4O5S/c1-7-8-24-27-22-10-9-20(15-23(22)28-24)16-29(4)25(31)17-35-12-11-30(5)36(32,33)26-18(2)13-21(34-6)14-19(26)3/h9-10,13-15H,7-8,11-12,16-17H2,1-6H3,(H,27,28)
InChIKeyTWAUOJICPRCJBS-UHFFFAOYSA-N
MW516.66 g/mol
LogP3.44
Rot. Bonds12

About 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(2-propyl-3H-benzimidazol-5-yl)methyl]acetamide

2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(2-propyl-3H-benzimidazol-5-yl)methyl]acetamide (PubChem CID 59597572) has the molecular formula C26H36N4O5S and a molecular weight of 516.66 g/mol. Its IUPAC name is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(2-propyl-3H-benzimidazol-5-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(2-propyl-3H-benzimidazol-5-yl)methyl]acetamide
PubChem CID59597572
Molecular FormulaC26H36N4O5S
Molecular Weight516.66 g/mol
Exact Mass516.24
IUPAC Name2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(2-propyl-3H-benzimidazol-5-yl)methyl]acetamide
SMILESCCCc1nc2ccc(CN(C)C(=O)COCCN(C)S(=O)(=O)c3c(C)cc(OC)cc3C)cc2[nH]1
InChIInChI=1S/C26H36N4O5S/c1-7-8-24-27-22-10-9-20(15-23(22)28-24)16-29(4)25(31)17-35-12-11-30(5)36(32,33)26-18(2)13-21(34-6)14-19(26)3/h9-10,13-15H,7-8,11-12,16-17H2,1-6H3,(H,27,28)
InChIKeyTWAUOJICPRCJBS-UHFFFAOYSA-N
XLogP3.44
TPSA104.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 53.44
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(2-propyl-3H-benzimidazol-5-yl)methyl]acetamide?
The IUPAC name of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(2-propyl-3H-benzimidazol-5-yl)methyl]acetamide (CID 59597572) is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(2-propyl-3H-benzimidazol-5-yl)methyl]acetamide.
What is the SMILES notation for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(2-propyl-3H-benzimidazol-5-yl)methyl]acetamide?
The canonical SMILES for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(2-propyl-3H-benzimidazol-5-yl)methyl]acetamide is CCCc1nc2ccc(CN(C)C(=O)COCCN(C)S(=O)(=O)c3c(C)cc(OC)cc3C)cc2[nH]1.
What is the InChIKey of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(2-propyl-3H-benzimidazol-5-yl)methyl]acetamide?
The InChIKey is TWAUOJICPRCJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O5S/c1-7-8-24-27-22-10-9-20(15-23(22)28-24)16-29(4)25(31)17-35-12-11-30(5)36(32,33)26-18(2)13-21(34-6)14-19(26)3/h9-10,13-15H,7-8,11-12,16-17H2,1-6H3,(H,27,28).
What are the key properties of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(2-propyl-3H-benzimidazol-5-yl)methyl]acetamide?
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(2-propyl-3H-benzimidazol-5-yl)methyl]acetamide has a molecular weight of 516.66 g/mol, XLogP of 3.44, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(2-propyl-3H-benzimidazol-5-yl)methyl]acetamide is sourced from PubChem (CID 59597572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).