2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-1-(2-pyrrolidin-1-ylpropanoyl)pyrrolidin-3-yl]acetamide

C26H42N4O6S — CID 59597931

IUPAC2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-1-(2-pyrrolidin-1-ylpropanoyl)pyrrolidin-3-yl]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)[C@@H]2CCN(C(=O)C(C)N3CCCC3)C2)c(C)c1
InChIInChI=1S/C26H42N4O6S/c1-19-15-23(35-6)16-20(2)25(19)37(33,34)27(4)13-14-36-18-24(31)28(5)22-9-12-30(17-22)26(32)21(3)29-10-7-8-11-29/h15-16,21-22H,7-14,17-18H2,1-6H3/t21?,22-/m1/s1
InChIKeyFCASIJMHGBYSBO-FOIFJWKZSA-N
MW538.71 g/mol
LogP1.49
Rot. Bonds11

About 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-1-(2-pyrrolidin-1-ylpropanoyl)pyrrolidin-3-yl]acetamide

2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-1-(2-pyrrolidin-1-ylpropanoyl)pyrrolidin-3-yl]acetamide (PubChem CID 59597931) has the molecular formula C26H42N4O6S and a molecular weight of 538.71 g/mol. Its IUPAC name is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-1-(2-pyrrolidin-1-ylpropanoyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-1-(2-pyrrolidin-1-ylpropanoyl)pyrrolidin-3-yl]acetamide
PubChem CID59597931
Molecular FormulaC26H42N4O6S
Molecular Weight538.71 g/mol
Exact Mass538.28
IUPAC Name2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-1-(2-pyrrolidin-1-ylpropanoyl)pyrrolidin-3-yl]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)[C@@H]2CCN(C(=O)C(C)N3CCCC3)C2)c(C)c1
InChIInChI=1S/C26H42N4O6S/c1-19-15-23(35-6)16-20(2)25(19)37(33,34)27(4)13-14-36-18-24(31)28(5)22-9-12-30(17-22)26(32)21(3)29-10-7-8-11-29/h15-16,21-22H,7-14,17-18H2,1-6H3/t21?,22-/m1/s1
InChIKeyFCASIJMHGBYSBO-FOIFJWKZSA-N
XLogP1.49
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.71
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(3R)-1-(2-pyrrolidin-1-ylpropanoyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-1-(2-pyrrolidin-1-ylpropanoyl)pyrrolidin-3-yl]acetamide (CID 59597931) is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-1-(2-pyrrolidin-1-ylpropanoyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-1-(2-pyrrolidin-1-ylpropanoyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-1-(2-pyrrolidin-1-ylpropanoyl)pyrrolidin-3-yl]acetamide is COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)[C@@H]2CCN(C(=O)C(C)N3CCCC3)C2)c(C)c1.
What is the InChIKey of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-1-(2-pyrrolidin-1-ylpropanoyl)pyrrolidin-3-yl]acetamide?
The InChIKey is FCASIJMHGBYSBO-FOIFJWKZSA-N. The full InChI is InChI=1S/C26H42N4O6S/c1-19-15-23(35-6)16-20(2)25(19)37(33,34)27(4)13-14-36-18-24(31)28(5)22-9-12-30(17-22)26(32)21(3)29-10-7-8-11-29/h15-16,21-22H,7-14,17-18H2,1-6H3/t21?,22-/m1/s1.
What are the key properties of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-1-(2-pyrrolidin-1-ylpropanoyl)pyrrolidin-3-yl]acetamide?
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-1-(2-pyrrolidin-1-ylpropanoyl)pyrrolidin-3-yl]acetamide has a molecular weight of 538.71 g/mol, XLogP of 1.49, 11 rotatable bonds, 0 hydrogen bond donors, and 7 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-[(3R)-1-(2-pyrrolidin-1-ylpropanoyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 59597931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).