methyl (2S)-3-(1-benzofuran-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate

C19H19NO5S — CID 122404349

IUPACmethyl (2S)-3-(1-benzofuran-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1cc2ccccc2o1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H19NO5S/c1-13-7-9-16(10-8-13)26(22,23)20-17(19(21)24-2)12-15-11-14-5-3-4-6-18(14)25-15/h3-11,17,20H,12H2,1-2H3/t17-/m0/s1
InChIKeyRTRULNAHKLLACN-KRWDZBQOSA-N
MW373.43 g/mol
LogP2.80
Rot. Bonds6

About methyl (2S)-3-(1-benzofuran-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate

methyl (2S)-3-(1-benzofuran-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 122404349) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is methyl (2S)-3-(1-benzofuran-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1-benzofuran-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID122404349
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Namemethyl (2S)-3-(1-benzofuran-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1cc2ccccc2o1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H19NO5S/c1-13-7-9-16(10-8-13)26(22,23)20-17(19(21)24-2)12-15-11-14-5-3-4-6-18(14)25-15/h3-11,17,20H,12H2,1-2H3/t17-/m0/s1
InChIKeyRTRULNAHKLLACN-KRWDZBQOSA-N
XLogP2.80
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-3-(1H-indol-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 177422930
N-[(2R)-1-(1-benzofuran-2-yl)propan-2-yl]-3,4-dimethoxybenzenesulfonamide
CID 124760523
ethyl 4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]sulfamoyl]benzoate
CID 9189690
methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-(naphthalen-2-ylsulfonylamino)hexanoate
CID 74225288
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
N-[(R)-1-benzofuran-2-yl-(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 134953908
methyl 3-hydroxy-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 3776760
methyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3320573
methyl 2-[(4-phenylphenyl)sulfonylamino]pent-4-enoate
CID 23508264
dimethyl (2R,6S)-2-amino-6-[(4-methylphenyl)sulfonylamino]heptanedioate
CID 10833090
dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140
methyl 2-[[4-(5-naphthalen-2-yl-1,3-oxazol-2-yl)phenyl]sulfonylamino]-3-phenylpropanoate
CID 10301233

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1-benzofuran-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl (2S)-3-(1-benzofuran-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 122404349) is methyl (2S)-3-(1-benzofuran-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(1-benzofuran-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(1-benzofuran-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate is COC(=O)[C@H](Cc1cc2ccccc2o1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-3-(1-benzofuran-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is RTRULNAHKLLACN-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-13-7-9-16(10-8-13)26(22,23)20-17(19(21)24-2)12-15-11-14-5-3-4-6-18(14)25-15/h3-11,17,20H,12H2,1-2H3/t17-/m0/s1.
What are the key properties of methyl (2S)-3-(1-benzofuran-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
methyl (2S)-3-(1-benzofuran-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 373.43 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1-benzofuran-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 122404349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).