ethyl 2-[5-[[(1S)-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]sulfamoyl]pentylamino]acetate

C21H33FN2O5S — CID 135198103

IUPACethyl 2-[5-[[(1S)-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]sulfamoyl]pentylamino]acetate
SMILESCCOC(=O)CNCCCCCS(=O)(=O)N[C@@H](C)c1cc(OCC2CC2)ccc1F
InChIInChI=1S/C21H33FN2O5S/c1-3-28-21(25)14-23-11-5-4-6-12-30(26,27)24-16(2)19-13-18(9-10-20(19)22)29-15-17-7-8-17/h9-10,13,16-17,23-24H,3-8,11-12,14-15H2,1-2H3/t16-/m0/s1
InChIKeyHDQJFLCNNLGZHP-INIZCTEOSA-N
MW444.57 g/mol
LogP2.92
Rot. Bonds15

About ethyl 2-[5-[[(1S)-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]sulfamoyl]pentylamino]acetate

ethyl 2-[5-[[(1S)-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]sulfamoyl]pentylamino]acetate (PubChem CID 135198103) has the molecular formula C21H33FN2O5S and a molecular weight of 444.57 g/mol. Its IUPAC name is ethyl 2-[5-[[(1S)-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]sulfamoyl]pentylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[[(1S)-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]sulfamoyl]pentylamino]acetate
PubChem CID135198103
Molecular FormulaC21H33FN2O5S
Molecular Weight444.57 g/mol
Exact Mass444.21
IUPAC Nameethyl 2-[5-[[(1S)-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]sulfamoyl]pentylamino]acetate
SMILESCCOC(=O)CNCCCCCS(=O)(=O)N[C@@H](C)c1cc(OCC2CC2)ccc1F
InChIInChI=1S/C21H33FN2O5S/c1-3-28-21(25)14-23-11-5-4-6-12-30(26,27)24-16(2)19-13-18(9-10-20(19)22)29-15-17-7-8-17/h9-10,13,16-17,23-24H,3-8,11-12,14-15H2,1-2H3/t16-/m0/s1
InChIKeyHDQJFLCNNLGZHP-INIZCTEOSA-N
XLogP2.92
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]-5-(2-hydroxy-4-oxoimidazolidin-1-yl)pentane-1-sulfonamide
CID 135198126
2-[5-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]ethylsulfamoyl]pentylamino]acetic acid
CID 135186535
2-[5-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfamoyl]pentylamino]acetic acid
CID 135186512
ethyl 2-[5-[(3R)-3-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]butyl]sulfonylpentylamino]acetate
CID 145227636
N-[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-4-(methylamino)butane-1-sulfonamide
CID 146228258
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 146352863
(1S)-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethanamine;molecular hydrogen
CID 142361370
ethyl 2-[3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfamoyl]propoxymethyl-ethoxycarbonylamino]acetate
CID 154023971
N-[(1R)-1-[5-(cyclopropylmethoxy)-4-fluoro-1H-pyrrol-2-yl]ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
CID 148944581
ethyl 2-[[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-methylsulfamoyl]amino]acetate
CID 134553660
3-chloro-N-[1-(2,5-difluorophenyl)ethyl]propane-1-sulfonamide
CID 54877229
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-hydroxy-3-oxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide
CID 135198079

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[(1S)-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]sulfamoyl]pentylamino]acetate?
The IUPAC name of ethyl 2-[5-[[(1S)-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]sulfamoyl]pentylamino]acetate (CID 135198103) is ethyl 2-[5-[[(1S)-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]sulfamoyl]pentylamino]acetate.
What is the SMILES notation for ethyl 2-[5-[[(1S)-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]sulfamoyl]pentylamino]acetate?
The canonical SMILES for ethyl 2-[5-[[(1S)-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]sulfamoyl]pentylamino]acetate is CCOC(=O)CNCCCCCS(=O)(=O)N[C@@H](C)c1cc(OCC2CC2)ccc1F.
What is the InChIKey of ethyl 2-[5-[[(1S)-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]sulfamoyl]pentylamino]acetate?
The InChIKey is HDQJFLCNNLGZHP-INIZCTEOSA-N. The full InChI is InChI=1S/C21H33FN2O5S/c1-3-28-21(25)14-23-11-5-4-6-12-30(26,27)24-16(2)19-13-18(9-10-20(19)22)29-15-17-7-8-17/h9-10,13,16-17,23-24H,3-8,11-12,14-15H2,1-2H3/t16-/m0/s1.
What are the key properties of ethyl 2-[5-[[(1S)-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]sulfamoyl]pentylamino]acetate?
ethyl 2-[5-[[(1S)-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]sulfamoyl]pentylamino]acetate has a molecular weight of 444.57 g/mol, XLogP of 2.92, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[(1S)-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]sulfamoyl]pentylamino]acetate is sourced from PubChem (CID 135198103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).