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

C27H38FN3O4S — CID 66702712

IUPACN-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethoxy]acetamide
SMILESCN(C)C(c1ccccc1)C1CCC(CNC(=O)COCCN(C)S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H38FN3O4S/c1-30(2)27(22-7-5-4-6-8-22)23-11-9-21(10-12-23)19-29-26(32)20-35-18-17-31(3)36(33,34)25-15-13-24(28)14-16-25/h4-8,13-16,21,23,27H,9-12,17-20H2,1-3H3,(H,29,32)
InChIKeyWPBYROWYIQKVTB-UHFFFAOYSA-N
MW519.68 g/mol
LogP3.69
Rot. Bonds12

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

N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethoxy]acetamide (PubChem CID 66702712) has the molecular formula C27H38FN3O4S and a molecular weight of 519.68 g/mol. Its IUPAC name is N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethoxy]acetamide.

Molecular Properties

Compound NameN-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethoxy]acetamide
PubChem CID66702712
Molecular FormulaC27H38FN3O4S
Molecular Weight519.68 g/mol
Exact Mass519.26
IUPAC NameN-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethoxy]acetamide
SMILESCN(C)C(c1ccccc1)C1CCC(CNC(=O)COCCN(C)S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H38FN3O4S/c1-30(2)27(22-7-5-4-6-8-22)23-11-9-21(10-12-23)19-29-26(32)20-35-18-17-31(3)36(33,34)25-15-13-24(28)14-16-25/h4-8,13-16,21,23,27H,9-12,17-20H2,1-3H3,(H,29,32)
InChIKeyWPBYROWYIQKVTB-UHFFFAOYSA-N
XLogP3.69
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.68
LogP ≤ 53.69
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 N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethoxy]acetamide?
The IUPAC name of N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethoxy]acetamide (CID 66702712) is N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethoxy]acetamide.
What is the SMILES notation for N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethoxy]acetamide?
The canonical SMILES for N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethoxy]acetamide is CN(C)C(c1ccccc1)C1CCC(CNC(=O)COCCN(C)S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethoxy]acetamide?
The InChIKey is WPBYROWYIQKVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN3O4S/c1-30(2)27(22-7-5-4-6-8-22)23-11-9-21(10-12-23)19-29-26(32)20-35-18-17-31(3)36(33,34)25-15-13-24(28)14-16-25/h4-8,13-16,21,23,27H,9-12,17-20H2,1-3H3,(H,29,32).
What are the key properties of N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethoxy]acetamide?
N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethoxy]acetamide has a molecular weight of 519.68 g/mol, XLogP of 3.69, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethoxy]acetamide is sourced from PubChem (CID 66702712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).