4-fluoro-3-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfamoyl]benzoate

C19H21FNO5S- — CID 9159987

IUPAC4-fluoro-3-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfamoyl]benzoate
SMILESCc1cc(OCCNS(=O)(=O)c2cc(C(=O)[O-])ccc2F)ccc1C(C)C
InChIInChI=1S/C19H22FNO5S/c1-12(2)16-6-5-15(10-13(16)3)26-9-8-21-27(24,25)18-11-14(19(22)23)4-7-17(18)20/h4-7,10-12,21H,8-9H2,1-3H3,(H,22,23)/p-1
InChIKeyGPIKSHHPSJFSAT-UHFFFAOYSA-M
MW394.44 g/mol
LogP1.98
Rot. Bonds8

About 4-fluoro-3-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfamoyl]benzoate

4-fluoro-3-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfamoyl]benzoate (PubChem CID 9159987) has the molecular formula C19H21FNO5S- and a molecular weight of 394.44 g/mol. Its IUPAC name is 4-fluoro-3-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfamoyl]benzoate.

Molecular Properties

Compound Name4-fluoro-3-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfamoyl]benzoate
PubChem CID9159987
Molecular FormulaC19H21FNO5S-
Molecular Weight394.44 g/mol
Exact Mass394.11
IUPAC Name4-fluoro-3-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfamoyl]benzoate
SMILESCc1cc(OCCNS(=O)(=O)c2cc(C(=O)[O-])ccc2F)ccc1C(C)C
InChIInChI=1S/C19H22FNO5S/c1-12(2)16-6-5-15(10-13(16)3)26-9-8-21-27(24,25)18-11-14(19(22)23)4-7-17(18)20/h4-7,10-12,21H,8-9H2,1-3H3,(H,22,23)/p-1
InChIKeyGPIKSHHPSJFSAT-UHFFFAOYSA-M
XLogP1.98
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.98
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

4-fluoro-3-(2-methoxyethylsulfamoyl)benzoate
CID 9160422
3-[(4-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate
CID 9160178
3-[2-(4-ethylphenyl)ethylsulfamoyl]-4-fluorobenzoate
CID 9160269
N'-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]ethane-1,2-diamine;oxalic acid
CID 2922383
N-[2-(4-fluorophenoxy)ethyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 100563271
N-[2-(3,4-difluorophenoxy)ethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 113102526
3-(2-hydroxyethylsulfamoyl)-4-methylbenzoate
CID 7024656
2-methyl-N-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]propan-2-amine
CID 2299544
3-[(2-ethoxyphenyl)methylsulfamoyl]-4-fluorobenzoate
CID 9160157
4-fluoro-3-[2-(2-methoxyphenyl)ethylsulfamoyl]benzoate
CID 9160272
3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 16773331
(2S,3S)-3-methyl-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]pentanoic acid
CID 122099927

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfamoyl]benzoate?
The IUPAC name of 4-fluoro-3-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfamoyl]benzoate (CID 9159987) is 4-fluoro-3-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfamoyl]benzoate.
What is the SMILES notation for 4-fluoro-3-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfamoyl]benzoate?
The canonical SMILES for 4-fluoro-3-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfamoyl]benzoate is Cc1cc(OCCNS(=O)(=O)c2cc(C(=O)[O-])ccc2F)ccc1C(C)C.
What is the InChIKey of 4-fluoro-3-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfamoyl]benzoate?
The InChIKey is GPIKSHHPSJFSAT-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H22FNO5S/c1-12(2)16-6-5-15(10-13(16)3)26-9-8-21-27(24,25)18-11-14(19(22)23)4-7-17(18)20/h4-7,10-12,21H,8-9H2,1-3H3,(H,22,23)/p-1.
What are the key properties of 4-fluoro-3-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfamoyl]benzoate?
4-fluoro-3-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfamoyl]benzoate has a molecular weight of 394.44 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[2-(3-methyl-4-propan-2-ylphenoxy)ethylsulfamoyl]benzoate is sourced from PubChem (CID 9159987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).