methyl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate

C18H19FN2O5S — CID 110499298

IUPACmethyl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate
SMILESCCC(NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C18H19FN2O5S/c1-3-16(21-27(24,25)15-9-7-13(19)8-10-15)17(22)20-14-6-4-5-12(11-14)18(23)26-2/h4-11,16,21H,3H2,1-2H3,(H,20,22)
InChIKeyCZHGQRMMXLQNBJ-UHFFFAOYSA-N
MW394.42 g/mol
LogP2.31
Rot. Bonds7

About methyl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate

methyl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate (PubChem CID 110499298) has the molecular formula C18H19FN2O5S and a molecular weight of 394.42 g/mol. Its IUPAC name is methyl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate
PubChem CID110499298
Molecular FormulaC18H19FN2O5S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Namemethyl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate
SMILESCCC(NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C18H19FN2O5S/c1-3-16(21-27(24,25)15-9-7-13(19)8-10-15)17(22)20-14-6-4-5-12(11-14)18(23)26-2/h4-11,16,21H,3H2,1-2H3,(H,20,22)
InChIKeyCZHGQRMMXLQNBJ-UHFFFAOYSA-N
XLogP2.31
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate
CID 110499299
N-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)sulfonylamino]butanamide
CID 110499244
(2S)-N-(3-acetylphenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28541081
2-[(4-fluorophenyl)sulfonylamino]-N-(2-methyl-4-pyridinyl)butanamide
CID 110499336
N-(2-ethylphenyl)-2-[(4-fluorophenyl)sulfonylamino]butanamide
CID 110499158
methyl 3-(2-ethylbutanoylamino)benzoate
CID 43404089
methyl 3-[(2,2-difluoroacetyl)amino]benzoate
CID 103600805
2-[(4-bromophenyl)sulfonylamino]-N-(3-methylphenyl)butanamide
CID 50740483
N-(8-ethyl-9H-carbazol-2-yl)-2-[(4-fluorophenyl)sulfonylamino]butanamide
CID 110499212
(2S)-N-(3-acetylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanamide
CID 8572325
N-(4-butylphenyl)-2-[(4-fluorophenyl)sulfonylamino]butanamide
CID 110499174
(2S)-N-(3-bromophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540838

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate?
The IUPAC name of methyl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate (CID 110499298) is methyl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate.
What is the SMILES notation for methyl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate?
The canonical SMILES for methyl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate is CCC(NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate?
The InChIKey is CZHGQRMMXLQNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O5S/c1-3-16(21-27(24,25)15-9-7-13(19)8-10-15)17(22)20-14-6-4-5-12(11-14)18(23)26-2/h4-11,16,21H,3H2,1-2H3,(H,20,22).
What are the key properties of methyl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate?
methyl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate has a molecular weight of 394.42 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]benzoate is sourced from PubChem (CID 110499298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).