2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide

C27H36Cl2FN3O4S — CID 66702722

IUPAC2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide
SMILESCN(C)C(c1cccc(F)c1)C1CCC(CNC(=O)COCCN(C)S(=O)(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C27H36Cl2FN3O4S/c1-32(2)27(21-5-4-6-23(30)15-21)20-9-7-19(8-10-20)17-31-26(34)18-37-14-13-33(3)38(35,36)25-12-11-22(28)16-24(25)29/h4-6,11-12,15-16,19-20,27H,7-10,13-14,17-18H2,1-3H3,(H,31,34)
InChIKeyYWPFLYBTQAJCEH-UHFFFAOYSA-N
MW588.57 g/mol
LogP5.00
Rot. Bonds12

About 2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide

2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide (PubChem CID 66702722) has the molecular formula C27H36Cl2FN3O4S and a molecular weight of 588.57 g/mol. Its IUPAC name is 2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide.

Molecular Properties

Compound Name2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide
PubChem CID66702722
Molecular FormulaC27H36Cl2FN3O4S
Molecular Weight588.57 g/mol
Exact Mass587.18
IUPAC Name2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide
SMILESCN(C)C(c1cccc(F)c1)C1CCC(CNC(=O)COCCN(C)S(=O)(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C27H36Cl2FN3O4S/c1-32(2)27(21-5-4-6-23(30)15-21)20-9-7-19(8-10-20)17-31-26(34)18-37-14-13-33(3)38(35,36)25-12-11-22(28)16-24(25)29/h4-6,11-12,15-16,19-20,27H,7-10,13-14,17-18H2,1-3H3,(H,31,34)
InChIKeyYWPFLYBTQAJCEH-UHFFFAOYSA-N
XLogP5.00
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.57
LogP ≤ 55.00
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-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide?
The IUPAC name of 2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide (CID 66702722) is 2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide.
What is the SMILES notation for 2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide?
The canonical SMILES for 2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide is CN(C)C(c1cccc(F)c1)C1CCC(CNC(=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-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide?
The InChIKey is YWPFLYBTQAJCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36Cl2FN3O4S/c1-32(2)27(21-5-4-6-23(30)15-21)20-9-7-19(8-10-20)17-31-26(34)18-37-14-13-33(3)38(35,36)25-12-11-22(28)16-24(25)29/h4-6,11-12,15-16,19-20,27H,7-10,13-14,17-18H2,1-3H3,(H,31,34).
What are the key properties of 2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide?
2-[2-[(2,4-dichlorophenyl)sulfonyl-methylamino]ethoxy]-N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide has a molecular weight of 588.57 g/mol, XLogP of 5.00, 12 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-(3-fluorophenyl)methyl]cyclohexyl]methyl]acetamide is sourced from PubChem (CID 66702722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).