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

C16H15ClFNO4S — CID 3673321

IUPACmethyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H15ClFNO4S/c1-23-16(20)15(9-11-5-3-2-4-6-11)19-24(21,22)12-7-8-14(18)13(17)10-12/h2-8,10,15,19H,9H2,1H3
InChIKeyJZJOWSAQVLGMSN-UHFFFAOYSA-N
MW371.82 g/mol
LogP2.54
Rot. Bonds6

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

methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 3673321) has the molecular formula C16H15ClFNO4S and a molecular weight of 371.82 g/mol. Its IUPAC name is methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID3673321
Molecular FormulaC16H15ClFNO4S
Molecular Weight371.82 g/mol
Exact Mass371.04
IUPAC Namemethyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H15ClFNO4S/c1-23-16(20)15(9-11-5-3-2-4-6-11)19-24(21,22)12-7-8-14(18)13(17)10-12/h2-8,10,15,19H,9H2,1H3
InChIKeyJZJOWSAQVLGMSN-UHFFFAOYSA-N
XLogP2.54
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5013903
methyl 3-benzylsulfanyl-2-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
CID 3825088
methyl 2-[(3-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3854350
ethyl 2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3798120
methyl 2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3825540
ethyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5004126
(2S)-N-(3-chloro-4-fluorophenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28541863
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 30143159
methyl 2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoate
CID 3837922
2-[(3,4-dichlorophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 43827519
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(2,5-difluorophenyl)-3-phenylpropanamide
CID 43871018

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate (CID 3673321) is methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is JZJOWSAQVLGMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO4S/c1-23-16(20)15(9-11-5-3-2-4-6-11)19-24(21,22)12-7-8-14(18)13(17)10-12/h2-8,10,15,19H,9H2,1H3.
What are the key properties of methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 371.82 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 3673321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).