N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]ethoxy]acetamide

C30H45N3O5S — CID 87115760

IUPACN-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]ethoxy]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)CNCCOCC(=O)NC2CCC(C(c3ccccc3)N(C)C)CC2)c(C)c1C
InChIInChI=1S/C30H45N3O5S/c1-21-18-27(37-6)22(2)23(3)30(21)39(35,36)20-31-16-17-38-19-28(34)32-26-14-12-25(13-15-26)29(33(4)5)24-10-8-7-9-11-24/h7-11,18,25-26,29,31H,12-17,19-20H2,1-6H3,(H,32,34)
InChIKeyYWOLYJXIEKADTA-UHFFFAOYSA-N
MW559.77 g/mol
LogP3.94
Rot. Bonds13

About N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]ethoxy]acetamide

N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]ethoxy]acetamide (PubChem CID 87115760) has the molecular formula C30H45N3O5S and a molecular weight of 559.77 g/mol. Its IUPAC name is N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]ethoxy]acetamide.

Molecular Properties

Compound NameN-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]ethoxy]acetamide
PubChem CID87115760
Molecular FormulaC30H45N3O5S
Molecular Weight559.77 g/mol
Exact Mass559.31
IUPAC NameN-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]ethoxy]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)CNCCOCC(=O)NC2CCC(C(c3ccccc3)N(C)C)CC2)c(C)c1C
InChIInChI=1S/C30H45N3O5S/c1-21-18-27(37-6)22(2)23(3)30(21)39(35,36)20-31-16-17-38-19-28(34)32-26-14-12-25(13-15-26)29(33(4)5)24-10-8-7-9-11-24/h7-11,18,25-26,29,31H,12-17,19-20H2,1-6H3,(H,32,34)
InChIKeyYWOLYJXIEKADTA-UHFFFAOYSA-N
XLogP3.94
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.77
LogP ≤ 53.94
H-Bond Donors ≤ 52
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 N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]ethoxy]acetamide?
The IUPAC name of N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]ethoxy]acetamide (CID 87115760) is N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]ethoxy]acetamide.
What is the SMILES notation for N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]ethoxy]acetamide?
The canonical SMILES for N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]ethoxy]acetamide is COc1cc(C)c(S(=O)(=O)CNCCOCC(=O)NC2CCC(C(c3ccccc3)N(C)C)CC2)c(C)c1C.
What is the InChIKey of N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]ethoxy]acetamide?
The InChIKey is YWOLYJXIEKADTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O5S/c1-21-18-27(37-6)22(2)23(3)30(21)39(35,36)20-31-16-17-38-19-28(34)32-26-14-12-25(13-15-26)29(33(4)5)24-10-8-7-9-11-24/h7-11,18,25-26,29,31H,12-17,19-20H2,1-6H3,(H,32,34).
What are the key properties of N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]ethoxy]acetamide?
N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]ethoxy]acetamide has a molecular weight of 559.77 g/mol, XLogP of 3.94, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[dimethylamino(phenyl)methyl]cyclohexyl]-2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]ethoxy]acetamide is sourced from PubChem (CID 87115760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).