2-[5-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]ethylsulfamoyl]pentylamino]acetic acid

C19H29FN2O5S — CID 135186535

IUPAC2-[5-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]ethylsulfamoyl]pentylamino]acetic acid
SMILESCC(NS(=O)(=O)CCCCCNCC(=O)O)c1cc(F)cc(OCC2CC2)c1
InChIInChI=1S/C19H29FN2O5S/c1-14(16-9-17(20)11-18(10-16)27-13-15-5-6-15)22-28(25,26)8-4-2-3-7-21-12-19(23)24/h9-11,14-15,21-22H,2-8,12-13H2,1H3,(H,23,24)
InChIKeyXHNGRQCPLYTTIG-UHFFFAOYSA-N
MW416.52 g/mol
LogP2.44
Rot. Bonds14

About 2-[5-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]ethylsulfamoyl]pentylamino]acetic acid

2-[5-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]ethylsulfamoyl]pentylamino]acetic acid (PubChem CID 135186535) has the molecular formula C19H29FN2O5S and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[5-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]ethylsulfamoyl]pentylamino]acetic acid.

Molecular Properties

Compound Name2-[5-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]ethylsulfamoyl]pentylamino]acetic acid
PubChem CID135186535
Molecular FormulaC19H29FN2O5S
Molecular Weight416.52 g/mol
Exact Mass416.18
IUPAC Name2-[5-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]ethylsulfamoyl]pentylamino]acetic acid
SMILESCC(NS(=O)(=O)CCCCCNCC(=O)O)c1cc(F)cc(OCC2CC2)c1
InChIInChI=1S/C19H29FN2O5S/c1-14(16-9-17(20)11-18(10-16)27-13-15-5-6-15)22-28(25,26)8-4-2-3-7-21-12-19(23)24/h9-11,14-15,21-22H,2-8,12-13H2,1H3,(H,23,24)
InChIKeyXHNGRQCPLYTTIG-UHFFFAOYSA-N
XLogP2.44
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfamoyl]pentylamino]acetic acid
CID 135186512
ethyl 2-[5-[[(1S)-1-[5-(cyclopropylmethoxy)-2-fluorophenyl]ethyl]sulfamoyl]pentylamino]acetate
CID 135198103
N-[(1R)-1-[3-(cyclopropylmethoxy)-5-fluorophenyl]-2-methylpropyl]-4-[(4-hydroxy-2,6-dioxo-1,3-diazinan-5-yl)amino]butane-1-sulfonamide
CID 139460553
(1S)-1-[3-(cyclopropylmethoxy)-5-fluorophenyl]-N-methylethanamine
CID 135220431
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
3-[5-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]sulfamoyl]pentyl]-2,5-dioxoimidazolidine-1-carboxylic acid
CID 134544015
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
CID 155370251
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-hydroxy-3-oxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide
CID 135198079
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-[(2,6-dioxopiperidin-3-yl)amino]pentane-1-sulfonamide
CID 135378834
5-amino-N-[2-[3-(cyclopropylmethoxy)-5-fluorophenyl]ethyl]pentane-1-sulfonamide
CID 134546050
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-[(5S)-5-methyl-2,4-dioxoimidazolidin-1-yl]pentane-1-sulfonamide
CID 155347003

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]ethylsulfamoyl]pentylamino]acetic acid?
The IUPAC name of 2-[5-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]ethylsulfamoyl]pentylamino]acetic acid (CID 135186535) is 2-[5-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]ethylsulfamoyl]pentylamino]acetic acid.
What is the SMILES notation for 2-[5-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]ethylsulfamoyl]pentylamino]acetic acid?
The canonical SMILES for 2-[5-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]ethylsulfamoyl]pentylamino]acetic acid is CC(NS(=O)(=O)CCCCCNCC(=O)O)c1cc(F)cc(OCC2CC2)c1.
What is the InChIKey of 2-[5-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]ethylsulfamoyl]pentylamino]acetic acid?
The InChIKey is XHNGRQCPLYTTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN2O5S/c1-14(16-9-17(20)11-18(10-16)27-13-15-5-6-15)22-28(25,26)8-4-2-3-7-21-12-19(23)24/h9-11,14-15,21-22H,2-8,12-13H2,1H3,(H,23,24).
What are the key properties of 2-[5-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]ethylsulfamoyl]pentylamino]acetic acid?
2-[5-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]ethylsulfamoyl]pentylamino]acetic acid has a molecular weight of 416.52 g/mol, XLogP of 2.44, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[3-(cyclopropylmethoxy)-5-fluorophenyl]ethylsulfamoyl]pentylamino]acetic acid is sourced from PubChem (CID 135186535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).