ethyl 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(phenylmethoxycarbamoyl)cyclobutyl]amino]propanoate

C29H31FN2O7S — CID 22120954

IUPACethyl 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(phenylmethoxycarbamoyl)cyclobutyl]amino]propanoate
SMILESCCOC(=O)CCN(C1(C(=O)NOCc2ccccc2)CCC1)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C29H31FN2O7S/c1-2-37-27(33)17-20-32(29(18-6-19-29)28(34)31-38-21-22-7-4-3-5-8-22)40(35,36)26-15-13-25(14-16-26)39-24-11-9-23(30)10-12-24/h3-5,7-16H,2,6,17-21H2,1H3,(H,31,34)
InChIKeySTNMXXYDUJCDDO-UHFFFAOYSA-N
MW570.64 g/mol
LogP4.73
Rot. Bonds13

About ethyl 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(phenylmethoxycarbamoyl)cyclobutyl]amino]propanoate

ethyl 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(phenylmethoxycarbamoyl)cyclobutyl]amino]propanoate (PubChem CID 22120954) has the molecular formula C29H31FN2O7S and a molecular weight of 570.64 g/mol. Its IUPAC name is ethyl 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(phenylmethoxycarbamoyl)cyclobutyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(phenylmethoxycarbamoyl)cyclobutyl]amino]propanoate
PubChem CID22120954
Molecular FormulaC29H31FN2O7S
Molecular Weight570.64 g/mol
Exact Mass570.18
IUPAC Nameethyl 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(phenylmethoxycarbamoyl)cyclobutyl]amino]propanoate
SMILESCCOC(=O)CCN(C1(C(=O)NOCc2ccccc2)CCC1)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C29H31FN2O7S/c1-2-37-27(33)17-20-32(29(18-6-19-29)28(34)31-38-21-22-7-4-3-5-8-22)40(35,36)26-15-13-25(14-16-26)39-24-11-9-23(30)10-12-24/h3-5,7-16H,2,6,17-21H2,1H3,(H,31,34)
InChIKeySTNMXXYDUJCDDO-UHFFFAOYSA-N
XLogP4.73
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.64
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-((4-(4-Fluorophenoxy)benzenesulfonyl)-(1-hydroxycarbamoylcyclopentyl)amino)propionic acid
CID 9869142
(2R,3R)-1-[4-(2-Fluoro-benzyloxy)-benzenesulfonyl]-3-hydroxy-3-methyl-piperidine-2-carboxylic acid hydroxyamide
CID 44394994
(S)-3-(4-benzyloxybenzenesulfonylamino)-N-hydroxy-2-piperidin-1-ylpropionamide
CID 49854306
(2S)-3-[[4-[(4-fluorophenyl)methoxy]phenyl]sulfonylamino]-N-hydroxy-2-piperidin-1-ylpropanamide
CID 49854406
(2R,4S)-1-[4-(4-Fluoro-benzyloxy)-benzenesulfonyl]-4-hydroxy-piperidine-2-carboxylic acid hydroxyamide
CID 9867022
(2R,3S)-1-[4-(4-Fluoro-benzyloxy)-benzenesulfonyl]-3-hydroxy-3-methyl-piperidine-2-carboxylic acid hydroxyamide
CID 9911009
3-[[4-(4-Fluoro-phenoxy)-benzenesulfonyl]-(1-hydroxycarbamoyl-cyclobutyl)-amino]-propionic acid
CID 9911683
(2R,3S)-3-butyl-1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxypiperidine-2-carboxamide
CID 9956827
(2R)-2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-N-hydroxy-3-methylbutanamide
CID 23656291
(2R,4R)-1-[4-(4-Fluoro-benzyloxy)-benzenesulfonyl]-2-hydroxycarbamoyl-piperidine-4-carboxylic acid methyl ester
CID 44278377
(2R,4S)-1-[4-[(2-fluorophenyl)methoxy]phenyl]sulfonyl-N,4-dihydroxypiperidine-2-carboxamide
CID 44278411
(2R,4S)-1-[4-[(3-fluorophenyl)methoxy]phenyl]sulfonyl-N,4-dihydroxypiperidine-2-carboxamide
CID 44278424

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(phenylmethoxycarbamoyl)cyclobutyl]amino]propanoate?
The IUPAC name of ethyl 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(phenylmethoxycarbamoyl)cyclobutyl]amino]propanoate (CID 22120954) is ethyl 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(phenylmethoxycarbamoyl)cyclobutyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(phenylmethoxycarbamoyl)cyclobutyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(phenylmethoxycarbamoyl)cyclobutyl]amino]propanoate is CCOC(=O)CCN(C1(C(=O)NOCc2ccccc2)CCC1)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(phenylmethoxycarbamoyl)cyclobutyl]amino]propanoate?
The InChIKey is STNMXXYDUJCDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O7S/c1-2-37-27(33)17-20-32(29(18-6-19-29)28(34)31-38-21-22-7-4-3-5-8-22)40(35,36)26-15-13-25(14-16-26)39-24-11-9-23(30)10-12-24/h3-5,7-16H,2,6,17-21H2,1H3,(H,31,34).
What are the key properties of ethyl 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(phenylmethoxycarbamoyl)cyclobutyl]amino]propanoate?
ethyl 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(phenylmethoxycarbamoyl)cyclobutyl]amino]propanoate has a molecular weight of 570.64 g/mol, XLogP of 4.73, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(phenylmethoxycarbamoyl)cyclobutyl]amino]propanoate is sourced from PubChem (CID 22120954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).