methyl 4-[4-[[(4-fluorophenyl)sulfonylamino]-phenylmethyl]phenyl]butanoate

C24H24FNO4S — CID 10836885

IUPACmethyl 4-[4-[[(4-fluorophenyl)sulfonylamino]-phenylmethyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(NS(=O)(=O)c2ccc(F)cc2)c2ccccc2)cc1
InChIInChI=1S/C24H24FNO4S/c1-30-23(27)9-5-6-18-10-12-20(13-11-18)24(19-7-3-2-4-8-19)26-31(28,29)22-16-14-21(25)15-17-22/h2-4,7-8,10-17,24,26H,5-6,9H2,1H3
InChIKeyOTLHXQMTMPHQEI-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.39
Rot. Bonds9

About methyl 4-[4-[[(4-fluorophenyl)sulfonylamino]-phenylmethyl]phenyl]butanoate

methyl 4-[4-[[(4-fluorophenyl)sulfonylamino]-phenylmethyl]phenyl]butanoate (PubChem CID 10836885) has the molecular formula C24H24FNO4S and a molecular weight of 441.52 g/mol. Its IUPAC name is methyl 4-[4-[[(4-fluorophenyl)sulfonylamino]-phenylmethyl]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[[(4-fluorophenyl)sulfonylamino]-phenylmethyl]phenyl]butanoate
PubChem CID10836885
Molecular FormulaC24H24FNO4S
Molecular Weight441.52 g/mol
Exact Mass441.14
IUPAC Namemethyl 4-[4-[[(4-fluorophenyl)sulfonylamino]-phenylmethyl]phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(C(NS(=O)(=O)c2ccc(F)cc2)c2ccccc2)cc1
InChIInChI=1S/C24H24FNO4S/c1-30-23(27)9-5-6-18-10-12-20(13-11-18)24(19-7-3-2-4-8-19)26-31(28,29)22-16-14-21(25)15-17-22/h2-4,7-8,10-17,24,26H,5-6,9H2,1H3
InChIKeyOTLHXQMTMPHQEI-UHFFFAOYSA-N
XLogP4.39
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Fluoro-phenyl)-3-(toluene-4-sulfonylamino)-propionic acid
CID 3121000
trans-methyl (1R,2R)-2-[(R)-benzenesulfonamido(phenyl)methyl]cyclopropane-1-carboxylate
CID 3247342
trans-methyl (1S,2S)-2-[(S)-benzenesulfonamido(phenyl)methyl]cyclopropane-1-carboxylate
CID 3247349
Ethyl 3-[(benzylsulfonyl)amino]-3-(4-methylphenyl)propanoate
CID 3967816
Methyl 2-(4-methylphenylsulfonamido)-2-phenylacetate
CID 2765029
4-[4-[5,5,6,6,6-pentafluoro-1-[(4-fluorophenyl)sulfonylamino]hexyl]phenyl]butanoic Acid
CID 10414013
Methyl 2-[(4-fluorophenyl)sulfonylamino]-2-phenylacetate
CID 2973784
Methyl 2-[[3-[(2-methoxy-2-oxo-1-phenylethyl)sulfamoyl]phenyl]sulfonylamino]-2-phenylacetate
CID 24761790
3-(Benzenesulfonamido)-3-(2-fluorophenyl)propanoic acid
CID 145953404
3-(Benzenesulfonamido)-3-(4-tert-butylphenyl)propanoic acid
CID 145959938
trans-methyl (1R,2R)-2-[(R)-phenyl-[(4-phenylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylate
CID 3247366
3-{[(4-Fluorophenyl)sulfonyl]amino}-3-phenylpropanoic acid
CID 2887580

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[(4-fluorophenyl)sulfonylamino]-phenylmethyl]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[[(4-fluorophenyl)sulfonylamino]-phenylmethyl]phenyl]butanoate (CID 10836885) is methyl 4-[4-[[(4-fluorophenyl)sulfonylamino]-phenylmethyl]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[[(4-fluorophenyl)sulfonylamino]-phenylmethyl]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[[(4-fluorophenyl)sulfonylamino]-phenylmethyl]phenyl]butanoate is COC(=O)CCCc1ccc(C(NS(=O)(=O)c2ccc(F)cc2)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[4-[[(4-fluorophenyl)sulfonylamino]-phenylmethyl]phenyl]butanoate?
The InChIKey is OTLHXQMTMPHQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO4S/c1-30-23(27)9-5-6-18-10-12-20(13-11-18)24(19-7-3-2-4-8-19)26-31(28,29)22-16-14-21(25)15-17-22/h2-4,7-8,10-17,24,26H,5-6,9H2,1H3.
What are the key properties of methyl 4-[4-[[(4-fluorophenyl)sulfonylamino]-phenylmethyl]phenyl]butanoate?
methyl 4-[4-[[(4-fluorophenyl)sulfonylamino]-phenylmethyl]phenyl]butanoate has a molecular weight of 441.52 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[(4-fluorophenyl)sulfonylamino]-phenylmethyl]phenyl]butanoate is sourced from PubChem (CID 10836885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).