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

C26H33N3O5S2 — CID 24849736

IUPAC2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(-c3csc(C)n3)cc2)c(C)c1
InChIInChI=1S/C26H33N3O5S2/c1-18-13-23(33-6)14-19(2)26(18)36(31,32)29(5)11-12-34-16-25(30)28(4)15-21-7-9-22(10-8-21)24-17-35-20(3)27-24/h7-10,13-14,17H,11-12,15-16H2,1-6H3
InChIKeyQDQMATHPNWJBDQ-UHFFFAOYSA-N
MW531.70 g/mol
LogP4.04
Rot. Bonds11

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

2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]acetamide (PubChem CID 24849736) has the molecular formula C26H33N3O5S2 and a molecular weight of 531.70 g/mol. Its IUPAC name is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]acetamide
PubChem CID24849736
Molecular FormulaC26H33N3O5S2
Molecular Weight531.70 g/mol
Exact Mass531.19
IUPAC Name2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(-c3csc(C)n3)cc2)c(C)c1
InChIInChI=1S/C26H33N3O5S2/c1-18-13-23(33-6)14-19(2)26(18)36(31,32)29(5)11-12-34-16-25(30)28(4)15-21-7-9-22(10-8-21)24-17-35-20(3)27-24/h7-10,13-14,17H,11-12,15-16H2,1-6H3
InChIKeyQDQMATHPNWJBDQ-UHFFFAOYSA-N
XLogP4.04
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.70
LogP ≤ 54.04
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-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]acetamide (CID 24849736) is 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]acetamide is COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(-c3csc(C)n3)cc2)c(C)c1.
What is the InChIKey of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]acetamide?
The InChIKey is QDQMATHPNWJBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5S2/c1-18-13-23(33-6)14-19(2)26(18)36(31,32)29(5)11-12-34-16-25(30)28(4)15-21-7-9-22(10-8-21)24-17-35-20(3)27-24/h7-10,13-14,17H,11-12,15-16H2,1-6H3.
What are the key properties of 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]acetamide?
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]acetamide has a molecular weight of 531.70 g/mol, XLogP of 4.04, 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-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 24849736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).