N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(2,4,6-trichlorophenyl)sulfonylmethylamino]ethoxy]acetamide

C27H36Cl3N3O4S — CID 66703346

IUPACN-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(2,4,6-trichlorophenyl)sulfonylmethylamino]ethoxy]acetamide
SMILESCN(C)C(c1ccccc1)C1CCC(CNC(=O)COCCNCS(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)CC1
InChIInChI=1S/C27H36Cl3N3O4S/c1-33(2)26(20-6-4-3-5-7-20)21-10-8-19(9-11-21)16-32-25(34)17-37-13-12-31-18-38(35,36)27-23(29)14-22(28)15-24(27)30/h3-7,14-15,19,21,26,31H,8-13,16-18H2,1-2H3,(H,32,34)
InChIKeyKXVGCJDKXSRNIU-UHFFFAOYSA-N
MW605.03 g/mol
LogP5.21
Rot. Bonds13

About N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(2,4,6-trichlorophenyl)sulfonylmethylamino]ethoxy]acetamide

N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(2,4,6-trichlorophenyl)sulfonylmethylamino]ethoxy]acetamide (PubChem CID 66703346) has the molecular formula C27H36Cl3N3O4S and a molecular weight of 605.03 g/mol. Its IUPAC name is N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(2,4,6-trichlorophenyl)sulfonylmethylamino]ethoxy]acetamide.

Molecular Properties

Compound NameN-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(2,4,6-trichlorophenyl)sulfonylmethylamino]ethoxy]acetamide
PubChem CID66703346
Molecular FormulaC27H36Cl3N3O4S
Molecular Weight605.03 g/mol
Exact Mass603.15
IUPAC NameN-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(2,4,6-trichlorophenyl)sulfonylmethylamino]ethoxy]acetamide
SMILESCN(C)C(c1ccccc1)C1CCC(CNC(=O)COCCNCS(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)CC1
InChIInChI=1S/C27H36Cl3N3O4S/c1-33(2)26(20-6-4-3-5-7-20)21-10-8-19(9-11-21)16-32-25(34)17-37-13-12-31-18-38(35,36)27-23(29)14-22(28)15-24(27)30/h3-7,14-15,19,21,26,31H,8-13,16-18H2,1-2H3,(H,32,34)
InChIKeyKXVGCJDKXSRNIU-UHFFFAOYSA-N
XLogP5.21
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.03
LogP ≤ 55.21
H-Bond Donors ≤ 52
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 N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(2,4,6-trichlorophenyl)sulfonylmethylamino]ethoxy]acetamide?
The IUPAC name of N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(2,4,6-trichlorophenyl)sulfonylmethylamino]ethoxy]acetamide (CID 66703346) is N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(2,4,6-trichlorophenyl)sulfonylmethylamino]ethoxy]acetamide.
What is the SMILES notation for N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(2,4,6-trichlorophenyl)sulfonylmethylamino]ethoxy]acetamide?
The canonical SMILES for N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(2,4,6-trichlorophenyl)sulfonylmethylamino]ethoxy]acetamide is CN(C)C(c1ccccc1)C1CCC(CNC(=O)COCCNCS(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)CC1.
What is the InChIKey of N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(2,4,6-trichlorophenyl)sulfonylmethylamino]ethoxy]acetamide?
The InChIKey is KXVGCJDKXSRNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36Cl3N3O4S/c1-33(2)26(20-6-4-3-5-7-20)21-10-8-19(9-11-21)16-32-25(34)17-37-13-12-31-18-38(35,36)27-23(29)14-22(28)15-24(27)30/h3-7,14-15,19,21,26,31H,8-13,16-18H2,1-2H3,(H,32,34).
What are the key properties of N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(2,4,6-trichlorophenyl)sulfonylmethylamino]ethoxy]acetamide?
N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(2,4,6-trichlorophenyl)sulfonylmethylamino]ethoxy]acetamide has a molecular weight of 605.03 g/mol, XLogP of 5.21, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(2,4,6-trichlorophenyl)sulfonylmethylamino]ethoxy]acetamide is sourced from PubChem (CID 66703346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).