3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]sulfamoyl]propyl acetate

C19H28FNO5S — CID 155370300

IUPAC3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]sulfamoyl]propyl acetate
SMILESCCC[C@@H](NS(=O)(=O)CCCOC(C)=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C19H28FNO5S/c1-3-5-18(21-27(23,24)11-4-10-25-14(2)22)16-8-9-17(20)19(12-16)26-13-15-6-7-15/h8-9,12,15,18,21H,3-7,10-11,13H2,1-2H3/t18-/m1/s1
InChIKeyFULZHXFBZVBXDS-GOSISDBHSA-N
MW401.50 g/mol
LogP3.33
Rot. Bonds12

About 3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]sulfamoyl]propyl acetate

3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]sulfamoyl]propyl acetate (PubChem CID 155370300) has the molecular formula C19H28FNO5S and a molecular weight of 401.50 g/mol. Its IUPAC name is 3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]sulfamoyl]propyl acetate.

Molecular Properties

Compound Name3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]sulfamoyl]propyl acetate
PubChem CID155370300
Molecular FormulaC19H28FNO5S
Molecular Weight401.50 g/mol
Exact Mass401.17
IUPAC Name3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]sulfamoyl]propyl acetate
SMILESCCC[C@@H](NS(=O)(=O)CCCOC(C)=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C19H28FNO5S/c1-3-5-18(21-27(23,24)11-4-10-25-14(2)22)16-8-9-17(20)19(12-16)26-13-15-6-7-15/h8-9,12,15,18,21H,3-7,10-11,13H2,1-2H3/t18-/m1/s1
InChIKeyFULZHXFBZVBXDS-GOSISDBHSA-N
XLogP3.33
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfamoyl]propoxymethyl-ethoxycarbonylamino]acetate
CID 154023971
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
CID 146353456
3-[[(1R)-1-(3-cyclopentyloxy-4-fluorophenyl)ethyl]sulfamoyl]propyl acetate
CID 153312148
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
N-[[3-(cyclopropylmethoxy)-4-fluorophenyl]-(4-fluorophenyl)methyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
CID 146352906
5-amino-N-[1-[3-(2-cyclopropylethoxy)-4-fluorophenyl]ethyl]pentane-1-sulfonamide
CID 134541012
2-[5-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]sulfamoyl]pentylamino]acetic acid
CID 135186512
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-[(2,5-dioxopyrrolidin-3-yl)methoxy]propane-1-sulfonamide
CID 146426259
4-(1-butylsulfonylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene
CID 58218476
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-hydroxy-3-oxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide
CID 135198079
3-[5-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]sulfamoyl]pentyl]-2,5-dioxoimidazolidine-1-carboxylic acid
CID 134544015

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]sulfamoyl]propyl acetate?
The IUPAC name of 3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]sulfamoyl]propyl acetate (CID 155370300) is 3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]sulfamoyl]propyl acetate.
What is the SMILES notation for 3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]sulfamoyl]propyl acetate?
The canonical SMILES for 3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]sulfamoyl]propyl acetate is CCC[C@@H](NS(=O)(=O)CCCOC(C)=O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of 3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]sulfamoyl]propyl acetate?
The InChIKey is FULZHXFBZVBXDS-GOSISDBHSA-N. The full InChI is InChI=1S/C19H28FNO5S/c1-3-5-18(21-27(23,24)11-4-10-25-14(2)22)16-8-9-17(20)19(12-16)26-13-15-6-7-15/h8-9,12,15,18,21H,3-7,10-11,13H2,1-2H3/t18-/m1/s1.
What are the key properties of 3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]sulfamoyl]propyl acetate?
3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]sulfamoyl]propyl acetate has a molecular weight of 401.50 g/mol, XLogP of 3.33, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]butyl]sulfamoyl]propyl acetate is sourced from PubChem (CID 155370300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).