acetylene;2-methoxy-N-[(1-phenylcyclohexyl)methyl]benzamide;N-methylmorpholine-4-sulfonamide

C28H39N3O5S — CID 142271452

IUPACacetylene;2-methoxy-N-[(1-phenylcyclohexyl)methyl]benzamide;N-methylmorpholine-4-sulfonamide
SMILESC#C.CNS(=O)(=O)N1CCOCC1.COc1ccccc1C(=O)NCC1(c2ccccc2)CCCCC1
InChIInChI=1S/C21H25NO2.C5H12N2O3S.C2H2/c1-24-19-13-7-6-12-18(19)20(23)22-16-21(14-8-3-9-15-21)17-10-4-2-5-11-17;1-6-11(8,9)7-2-4-10-5-3-7;1-2/h2,4-7,10-13H,3,8-9,14-16H2,1H3,(H,22,23);6H,2-5H2,1H3;1-2H
InChIKeyLMKHWWJNVGVSOL-UHFFFAOYSA-N
MW529.70 g/mol
LogP3.36
Rot. Bonds7

About acetylene;2-methoxy-N-[(1-phenylcyclohexyl)methyl]benzamide;N-methylmorpholine-4-sulfonamide

acetylene;2-methoxy-N-[(1-phenylcyclohexyl)methyl]benzamide;N-methylmorpholine-4-sulfonamide (PubChem CID 142271452) has the molecular formula C28H39N3O5S and a molecular weight of 529.70 g/mol. Its IUPAC name is acetylene;2-methoxy-N-[(1-phenylcyclohexyl)methyl]benzamide;N-methylmorpholine-4-sulfonamide.

Molecular Properties

Compound Nameacetylene;2-methoxy-N-[(1-phenylcyclohexyl)methyl]benzamide;N-methylmorpholine-4-sulfonamide
PubChem CID142271452
Molecular FormulaC28H39N3O5S
Molecular Weight529.70 g/mol
Exact Mass529.26
IUPAC Nameacetylene;2-methoxy-N-[(1-phenylcyclohexyl)methyl]benzamide;N-methylmorpholine-4-sulfonamide
SMILESC#C.CNS(=O)(=O)N1CCOCC1.COc1ccccc1C(=O)NCC1(c2ccccc2)CCCCC1
InChIInChI=1S/C21H25NO2.C5H12N2O3S.C2H2/c1-24-19-13-7-6-12-18(19)20(23)22-16-21(14-8-3-9-15-21)17-10-4-2-5-11-17;1-6-11(8,9)7-2-4-10-5-3-7;1-2/h2,4-7,10-13H,3,8-9,14-16H2,1H3,(H,22,23);6H,2-5H2,1H3;1-2H
InChIKeyLMKHWWJNVGVSOL-UHFFFAOYSA-N
XLogP3.36
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.70
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(1-hydroxypropan-2-ylsulfamoyl)-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide
CID 22241040
2-methoxy-N-[[1-[[(2R)-oxolan-2-yl]methylsulfamoyl]-4-phenylpiperidin-4-yl]methyl]benzamide
CID 58596000
N-[[1-[[(2S)-2-hydroxypropyl]sulfamoyl]-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide
CID 58596001
ethanamine;ethane;formaldehyde;2-methoxy-N-[(1-phenylcyclohexyl)methyl]benzamide;N-methylaniline
CID 142271382
N-[[1-[(1-cyclohexyl-3-hydroxypropan-2-yl)sulfamoyl]-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide
CID 22240612
methyl 4-[[(2-methoxybenzoyl)amino]methyl]-4-phenylpiperidine-1-carboxylate
CID 20694798
2-morpholin-4-yl-N-[(1-phenylcyclopentyl)methyl]benzamide
CID 77085484
2-methoxy-N-[2-(1-phenylcyclohexyl)ethyl]benzamide
CID 18449642
2-methoxy-N-[(4-methylidene-1-phenylcyclohexyl)methyl]benzamide
CID 18009445
2-methoxy-N-[[1-[[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]sulfamoyl]-4-phenylpiperidin-4-yl]methyl]benzamide
CID 143258720
N-[[4-(3-fluorophenyl)-1-sulfamoylazepan-4-yl]methyl]-2-methoxybenzamide
CID 23600982
N-[(4-ethyl-1-phenylcyclohexyl)methyl]-2-methoxybenzamide
CID 142271522

Frequently Asked Questions

What is the IUPAC name of acetylene;2-methoxy-N-[(1-phenylcyclohexyl)methyl]benzamide;N-methylmorpholine-4-sulfonamide?
The IUPAC name of acetylene;2-methoxy-N-[(1-phenylcyclohexyl)methyl]benzamide;N-methylmorpholine-4-sulfonamide (CID 142271452) is acetylene;2-methoxy-N-[(1-phenylcyclohexyl)methyl]benzamide;N-methylmorpholine-4-sulfonamide.
What is the SMILES notation for acetylene;2-methoxy-N-[(1-phenylcyclohexyl)methyl]benzamide;N-methylmorpholine-4-sulfonamide?
The canonical SMILES for acetylene;2-methoxy-N-[(1-phenylcyclohexyl)methyl]benzamide;N-methylmorpholine-4-sulfonamide is C#C.CNS(=O)(=O)N1CCOCC1.COc1ccccc1C(=O)NCC1(c2ccccc2)CCCCC1.
What is the InChIKey of acetylene;2-methoxy-N-[(1-phenylcyclohexyl)methyl]benzamide;N-methylmorpholine-4-sulfonamide?
The InChIKey is LMKHWWJNVGVSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2.C5H12N2O3S.C2H2/c1-24-19-13-7-6-12-18(19)20(23)22-16-21(14-8-3-9-15-21)17-10-4-2-5-11-17;1-6-11(8,9)7-2-4-10-5-3-7;1-2/h2,4-7,10-13H,3,8-9,14-16H2,1H3,(H,22,23);6H,2-5H2,1H3;1-2H.
What are the key properties of acetylene;2-methoxy-N-[(1-phenylcyclohexyl)methyl]benzamide;N-methylmorpholine-4-sulfonamide?
acetylene;2-methoxy-N-[(1-phenylcyclohexyl)methyl]benzamide;N-methylmorpholine-4-sulfonamide has a molecular weight of 529.70 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-methoxy-N-[(1-phenylcyclohexyl)methyl]benzamide;N-methylmorpholine-4-sulfonamide is sourced from PubChem (CID 142271452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).