methyl 2-[(3-chloro-2-hydroxyphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoate

C16H15ClFNO5S — CID 167765633

IUPACmethyl 2-[(3-chloro-2-hydroxyphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(F)cc1)NS(=O)(=O)c1cccc(Cl)c1O
InChIInChI=1S/C16H15ClFNO5S/c1-24-16(21)13(9-10-5-7-11(18)8-6-10)19-25(22,23)14-4-2-3-12(17)15(14)20/h2-8,13,19-20H,9H2,1H3
InChIKeyYJVPGWHDQGNHTJ-UHFFFAOYSA-N
MW387.82 g/mol
LogP2.25
Rot. Bonds6

About methyl 2-[(3-chloro-2-hydroxyphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoate

methyl 2-[(3-chloro-2-hydroxyphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoate (PubChem CID 167765633) has the molecular formula C16H15ClFNO5S and a molecular weight of 387.82 g/mol. Its IUPAC name is methyl 2-[(3-chloro-2-hydroxyphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[(3-chloro-2-hydroxyphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoate
PubChem CID167765633
Molecular FormulaC16H15ClFNO5S
Molecular Weight387.82 g/mol
Exact Mass387.03
IUPAC Namemethyl 2-[(3-chloro-2-hydroxyphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(F)cc1)NS(=O)(=O)c1cccc(Cl)c1O
InChIInChI=1S/C16H15ClFNO5S/c1-24-16(21)13(9-10-5-7-11(18)8-6-10)19-25(22,23)14-4-2-3-12(17)15(14)20/h2-8,13,19-20H,9H2,1H3
InChIKeyYJVPGWHDQGNHTJ-UHFFFAOYSA-N
XLogP2.25
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-fluorophenyl)propanoate
CID 3720343
methyl 3-(4-chlorophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoate
CID 3876135
methyl 2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3825540
methyl (2S)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 45479958
methyl 2-[(3-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3854350
methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3673321
methyl (2S)-2-[(2-iodylphenyl)sulfonylamino]-3-phenylpropanoate
CID 101343894
methyl (2S)-3-(4-aminophenyl)-2-[(2,6-dichlorophenyl)methylamino]propanoate
CID 129363549
methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5013903
methyl 2-[(2-ethylphenyl)sulfonylamino]-3-pyridin-4-ylpropanoate
CID 167924559
methyl 3-(4-chlorophenyl)-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate
CID 3778391
methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate
CID 166407659

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chloro-2-hydroxyphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl 2-[(3-chloro-2-hydroxyphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoate (CID 167765633) is methyl 2-[(3-chloro-2-hydroxyphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl 2-[(3-chloro-2-hydroxyphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl 2-[(3-chloro-2-hydroxyphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoate is COC(=O)C(Cc1ccc(F)cc1)NS(=O)(=O)c1cccc(Cl)c1O.
What is the InChIKey of methyl 2-[(3-chloro-2-hydroxyphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoate?
The InChIKey is YJVPGWHDQGNHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO5S/c1-24-16(21)13(9-10-5-7-11(18)8-6-10)19-25(22,23)14-4-2-3-12(17)15(14)20/h2-8,13,19-20H,9H2,1H3.
What are the key properties of methyl 2-[(3-chloro-2-hydroxyphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoate?
methyl 2-[(3-chloro-2-hydroxyphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoate has a molecular weight of 387.82 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chloro-2-hydroxyphenyl)sulfonylamino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 167765633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).