ethyl 4-[4-[[2-[ethylsulfonyl(2-methoxyethyl)amino]acetyl]-[(3-fluorophenyl)methyl]amino]piperidin-1-yl]-4-oxobutanoate

C25H38FN3O7S — CID 46108834

IUPACethyl 4-[4-[[2-[ethylsulfonyl(2-methoxyethyl)amino]acetyl]-[(3-fluorophenyl)methyl]amino]piperidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC(N(Cc2cccc(F)c2)C(=O)CN(CCOC)S(=O)(=O)CC)CC1
InChIInChI=1S/C25H38FN3O7S/c1-4-36-25(32)10-9-23(30)27-13-11-22(12-14-27)29(18-20-7-6-8-21(26)17-20)24(31)19-28(15-16-35-3)37(33,34)5-2/h6-8,17,22H,4-5,9-16,18-19H2,1-3H3
InChIKeyTWIUDYSHWAMSEU-UHFFFAOYSA-N
MW543.66 g/mol
LogP1.79
Rot. Bonds14

About ethyl 4-[4-[[2-[ethylsulfonyl(2-methoxyethyl)amino]acetyl]-[(3-fluorophenyl)methyl]amino]piperidin-1-yl]-4-oxobutanoate

ethyl 4-[4-[[2-[ethylsulfonyl(2-methoxyethyl)amino]acetyl]-[(3-fluorophenyl)methyl]amino]piperidin-1-yl]-4-oxobutanoate (PubChem CID 46108834) has the molecular formula C25H38FN3O7S and a molecular weight of 543.66 g/mol. Its IUPAC name is ethyl 4-[4-[[2-[ethylsulfonyl(2-methoxyethyl)amino]acetyl]-[(3-fluorophenyl)methyl]amino]piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[[2-[ethylsulfonyl(2-methoxyethyl)amino]acetyl]-[(3-fluorophenyl)methyl]amino]piperidin-1-yl]-4-oxobutanoate
PubChem CID46108834
Molecular FormulaC25H38FN3O7S
Molecular Weight543.66 g/mol
Exact Mass543.24
IUPAC Nameethyl 4-[4-[[2-[ethylsulfonyl(2-methoxyethyl)amino]acetyl]-[(3-fluorophenyl)methyl]amino]piperidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC(N(Cc2cccc(F)c2)C(=O)CN(CCOC)S(=O)(=O)CC)CC1
InChIInChI=1S/C25H38FN3O7S/c1-4-36-25(32)10-9-23(30)27-13-11-22(12-14-27)29(18-20-7-6-8-21(26)17-20)24(31)19-28(15-16-35-3)37(33,34)5-2/h6-8,17,22H,4-5,9-16,18-19H2,1-3H3
InChIKeyTWIUDYSHWAMSEU-UHFFFAOYSA-N
XLogP1.79
TPSA113.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.66
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[4-[[2-[ethylsulfonyl(2-methoxyethyl)amino]acetyl]-[(3-fluorophenyl)methyl]amino]piperidin-1-yl]-4-oxobutanoate with MolForge

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Related Compounds

N-[1-[(2R)-2-chloropropanoyl]piperidin-4-yl]-2-[ethylsulfonyl(2-methoxyethyl)amino]-N-[(3-fluorophenyl)methyl]acetamide
CID 93016444
2-[ethylsulfonyl(2-methoxyethyl)amino]-N-[(3-fluorophenyl)methyl]-N-[1-(furan-2-carbonyl)piperidin-4-yl]acetamide
CID 42880718
N-[1-(4-butylbenzoyl)piperidin-4-yl]-2-[ethylsulfonyl(2-methoxyethyl)amino]-N-[(3-fluorophenyl)methyl]acetamide
CID 42880726
2-[benzenesulfonyl(propyl)amino]-N-(1-butanoylpiperidin-4-yl)-N-[(3-fluorophenyl)methyl]acetamide
CID 46108362
N-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-octanoylpiperidin-4-yl)acetamide
CID 46108795
N-[(4-chlorophenyl)methyl]-N-[1-(3-chloropropanoyl)piperidin-4-yl]-2-[2-methoxyethyl(propylsulfonyl)amino]acetamide
CID 46108268
N-[(3-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 46108949
2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[1-(3-fluorobenzoyl)piperidin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46108060
N-tert-butyl-4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]piperidine-1-carboxamide
CID 46108906
N-[(4-fluorophenyl)methyl]-N-[1-(2-phenylacetyl)piperidin-4-yl]-2-[propyl(propylsulfonyl)amino]acetamide
CID 42880687
2-[benzenesulfonyl(propyl)amino]-N-[(3-fluorophenyl)methyl]-N-[1-(thiophene-2-carbonyl)piperidin-4-yl]acetamide
CID 46108379
4-[(3-chlorophenyl)methyl-[2-[2-methoxyethyl(propylsulfonyl)amino]acetyl]amino]-N-(2-methoxyphenyl)piperidine-1-carboxamide
CID 42880750

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[2-[ethylsulfonyl(2-methoxyethyl)amino]acetyl]-[(3-fluorophenyl)methyl]amino]piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-[[2-[ethylsulfonyl(2-methoxyethyl)amino]acetyl]-[(3-fluorophenyl)methyl]amino]piperidin-1-yl]-4-oxobutanoate (CID 46108834) is ethyl 4-[4-[[2-[ethylsulfonyl(2-methoxyethyl)amino]acetyl]-[(3-fluorophenyl)methyl]amino]piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-[[2-[ethylsulfonyl(2-methoxyethyl)amino]acetyl]-[(3-fluorophenyl)methyl]amino]piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-[[2-[ethylsulfonyl(2-methoxyethyl)amino]acetyl]-[(3-fluorophenyl)methyl]amino]piperidin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCC(N(Cc2cccc(F)c2)C(=O)CN(CCOC)S(=O)(=O)CC)CC1.
What is the InChIKey of ethyl 4-[4-[[2-[ethylsulfonyl(2-methoxyethyl)amino]acetyl]-[(3-fluorophenyl)methyl]amino]piperidin-1-yl]-4-oxobutanoate?
The InChIKey is TWIUDYSHWAMSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38FN3O7S/c1-4-36-25(32)10-9-23(30)27-13-11-22(12-14-27)29(18-20-7-6-8-21(26)17-20)24(31)19-28(15-16-35-3)37(33,34)5-2/h6-8,17,22H,4-5,9-16,18-19H2,1-3H3.
What are the key properties of ethyl 4-[4-[[2-[ethylsulfonyl(2-methoxyethyl)amino]acetyl]-[(3-fluorophenyl)methyl]amino]piperidin-1-yl]-4-oxobutanoate?
ethyl 4-[4-[[2-[ethylsulfonyl(2-methoxyethyl)amino]acetyl]-[(3-fluorophenyl)methyl]amino]piperidin-1-yl]-4-oxobutanoate has a molecular weight of 543.66 g/mol, XLogP of 1.79, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[2-[ethylsulfonyl(2-methoxyethyl)amino]acetyl]-[(3-fluorophenyl)methyl]amino]piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 46108834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).