ethyl 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]amino]-2-oxoacetate

C37H55N3O7S — CID 67186066

IUPACethyl 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]amino]-2-oxoacetate
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CN(CC2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)C(=O)C(=O)OCC)cc1
InChIInChI=1S/C37H55N3O7S/c1-4-6-7-8-9-10-11-12-13-14-25-38-35(41)32-17-15-30(16-18-32)28-39(36(42)37(43)47-5-2)29-31-23-26-40(27-24-31)48(44,45)34-21-19-33(46-3)20-22-34/h15-22,31H,4-14,23-29H2,1-3H3,(H,38,41)
InChIKeyWEIRNNWIAULZRW-UHFFFAOYSA-N
MW685.93 g/mol
LogP6.34
Rot. Bonds20

About ethyl 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]amino]-2-oxoacetate

ethyl 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]amino]-2-oxoacetate (PubChem CID 67186066) has the molecular formula C37H55N3O7S and a molecular weight of 685.93 g/mol. Its IUPAC name is ethyl 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]amino]-2-oxoacetate
PubChem CID67186066
Molecular FormulaC37H55N3O7S
Molecular Weight685.93 g/mol
Exact Mass685.38
IUPAC Nameethyl 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]amino]-2-oxoacetate
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CN(CC2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)C(=O)C(=O)OCC)cc1
InChIInChI=1S/C37H55N3O7S/c1-4-6-7-8-9-10-11-12-13-14-25-38-35(41)32-17-15-30(16-18-32)28-39(36(42)37(43)47-5-2)29-31-23-26-40(27-24-31)48(44,45)34-21-19-33(46-3)20-22-34/h15-22,31H,4-14,23-29H2,1-3H3,(H,38,41)
InChIKeyWEIRNNWIAULZRW-UHFFFAOYSA-N
XLogP6.34
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.93
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]amino]-2-oxoacetate with MolForge

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Related Compounds

ethyl 2-[[4-(dodecylcarbamoyl)phenyl]methyl-(piperidin-4-ylmethyl)amino]-2-oxoacetate
CID 67186073
N-butyl-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 2188546
4-(azepan-1-ylsulfonyl)-N-hexylbenzamide
CID 8886320
N-[3-(4-methoxyphenyl)propyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 100656350
N-hexyl-4-methoxy(11C)benzamide
CID 177422178
4-methoxy-N-nonylbenzamide
CID 3557385
4-morpholin-4-ylsulfonyl-N-nonylbenzamide
CID 46550002
N-hexyl-4-morpholin-4-ylsulfonylbenzamide
CID 26264686
4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-pentylbenzamide
CID 43924590
4-methoxy-N-pentylbenzamide
CID 3113360
4-methoxy-N-[(1S)-2-(3-methoxypropylamino)-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-oxoethyl]benzamide
CID 93200608
N-[(4-methoxyphenyl)methyl]-N-[2-oxo-2-(pentylamino)-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 133238523

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]amino]-2-oxoacetate (CID 67186066) is ethyl 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]amino]-2-oxoacetate is CCCCCCCCCCCCNC(=O)c1ccc(CN(CC2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)C(=O)C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]amino]-2-oxoacetate?
The InChIKey is WEIRNNWIAULZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N3O7S/c1-4-6-7-8-9-10-11-12-13-14-25-38-35(41)32-17-15-30(16-18-32)28-39(36(42)37(43)47-5-2)29-31-23-26-40(27-24-31)48(44,45)34-21-19-33(46-3)20-22-34/h15-22,31H,4-14,23-29H2,1-3H3,(H,38,41).
What are the key properties of ethyl 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]amino]-2-oxoacetate?
ethyl 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]amino]-2-oxoacetate has a molecular weight of 685.93 g/mol, XLogP of 6.34, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(dodecylcarbamoyl)phenyl]methyl-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]amino]-2-oxoacetate is sourced from PubChem (CID 67186066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).