2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]acetamide

C26H34Cl2FN3O4S — CID 66702705

IUPAC2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]acetamide
SMILESCN(C)C(c1ccc(F)cc1)C1CCC(NC(=O)COCCN(C)S(=O)(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C26H34Cl2FN3O4S/c1-31(2)26(18-4-9-21(29)10-5-18)19-6-11-22(12-7-19)30-25(33)17-36-15-14-32(3)37(34,35)24-13-8-20(27)16-23(24)28/h4-5,8-10,13,16,19,22,26H,6-7,11-12,14-15,17H2,1-3H3,(H,30,33)
InChIKeyKBESWTBSWUCACT-UHFFFAOYSA-N
MW574.55 g/mol
LogP4.75
Rot. Bonds11

About 2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]acetamide

2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]acetamide (PubChem CID 66702705) has the molecular formula C26H34Cl2FN3O4S and a molecular weight of 574.55 g/mol. Its IUPAC name is 2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]acetamide
PubChem CID66702705
Molecular FormulaC26H34Cl2FN3O4S
Molecular Weight574.55 g/mol
Exact Mass573.16
IUPAC Name2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]acetamide
SMILESCN(C)C(c1ccc(F)cc1)C1CCC(NC(=O)COCCN(C)S(=O)(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C26H34Cl2FN3O4S/c1-31(2)26(18-4-9-21(29)10-5-18)19-6-11-22(12-7-19)30-25(33)17-36-15-14-32(3)37(34,35)24-13-8-20(27)16-23(24)28/h4-5,8-10,13,16,19,22,26H,6-7,11-12,14-15,17H2,1-3H3,(H,30,33)
InChIKeyKBESWTBSWUCACT-UHFFFAOYSA-N
XLogP4.75
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.55
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]acetamide?
The IUPAC name of 2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]acetamide (CID 66702705) is 2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]acetamide?
The canonical SMILES for 2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]acetamide is CN(C)C(c1ccc(F)cc1)C1CCC(NC(=O)COCCN(C)S(=O)(=O)c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]acetamide?
The InChIKey is KBESWTBSWUCACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Cl2FN3O4S/c1-31(2)26(18-4-9-21(29)10-5-18)19-6-11-22(12-7-19)30-25(33)17-36-15-14-32(3)37(34,35)24-13-8-20(27)16-23(24)28/h4-5,8-10,13,16,19,22,26H,6-7,11-12,14-15,17H2,1-3H3,(H,30,33).
What are the key properties of 2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]acetamide?
2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]acetamide has a molecular weight of 574.55 g/mol, XLogP of 4.75, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]acetamide is sourced from PubChem (CID 66702705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).