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

C31H47N3O5S — CID 87115853

IUPACN-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]ethoxy]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)CNCCOCC(=O)NCC2CCC(C(c3ccccc3)N(C)C)CC2)c(C)c1C
InChIInChI=1S/C31H47N3O5S/c1-22-18-28(38-6)23(2)24(3)31(22)40(36,37)21-32-16-17-39-20-29(35)33-19-25-12-14-27(15-13-25)30(34(4)5)26-10-8-7-9-11-26/h7-11,18,25,27,30,32H,12-17,19-21H2,1-6H3,(H,33,35)
InChIKeyBLOKWWLVIPEXLZ-UHFFFAOYSA-N
MW573.80 g/mol
LogP4.18
Rot. Bonds14

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

N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]ethoxy]acetamide (PubChem CID 87115853) has the molecular formula C31H47N3O5S and a molecular weight of 573.80 g/mol. Its IUPAC name is N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]ethoxy]acetamide.

Molecular Properties

Compound NameN-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]ethoxy]acetamide
PubChem CID87115853
Molecular FormulaC31H47N3O5S
Molecular Weight573.80 g/mol
Exact Mass573.32
IUPAC NameN-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]ethoxy]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)CNCCOCC(=O)NCC2CCC(C(c3ccccc3)N(C)C)CC2)c(C)c1C
InChIInChI=1S/C31H47N3O5S/c1-22-18-28(38-6)23(2)24(3)31(22)40(36,37)21-32-16-17-39-20-29(35)33-19-25-12-14-27(15-13-25)30(34(4)5)26-10-8-7-9-11-26/h7-11,18,25,27,30,32H,12-17,19-21H2,1-6H3,(H,33,35)
InChIKeyBLOKWWLVIPEXLZ-UHFFFAOYSA-N
XLogP4.18
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.80
LogP ≤ 54.18
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]methyl]-2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]ethoxy]acetamide?
The IUPAC name of N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]ethoxy]acetamide (CID 87115853) is N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]ethoxy]acetamide.
What is the SMILES notation for N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]ethoxy]acetamide?
The canonical SMILES for N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]ethoxy]acetamide is COc1cc(C)c(S(=O)(=O)CNCCOCC(=O)NCC2CCC(C(c3ccccc3)N(C)C)CC2)c(C)c1C.
What is the InChIKey of N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]ethoxy]acetamide?
The InChIKey is BLOKWWLVIPEXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O5S/c1-22-18-28(38-6)23(2)24(3)31(22)40(36,37)21-32-16-17-39-20-29(35)33-19-25-12-14-27(15-13-25)30(34(4)5)26-10-8-7-9-11-26/h7-11,18,25,27,30,32H,12-17,19-21H2,1-6H3,(H,33,35).
What are the key properties of N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]ethoxy]acetamide?
N-[[4-[dimethylamino(phenyl)methyl]cyclohexyl]methyl]-2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]ethoxy]acetamide has a molecular weight of 573.80 g/mol, XLogP of 4.18, 14 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]methyl]-2-[2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylmethylamino]ethoxy]acetamide is sourced from PubChem (CID 87115853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).