methyl 2-[[2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-4,5-dimethoxybenzoate

C27H30N2O8S — CID 43889170

IUPACmethyl 2-[[2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-4,5-dimethoxybenzoate
SMILESCCOc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1
InChIInChI=1S/C27H30N2O8S/c1-5-37-19-11-13-20(14-12-19)38(32,33)29-23(15-18-9-7-6-8-10-18)26(30)28-22-17-25(35-3)24(34-2)16-21(22)27(31)36-4/h6-14,16-17,23,29H,5,15H2,1-4H3,(H,28,30)
InChIKeyLXLZEIDFOFLVCL-UHFFFAOYSA-N
MW542.61 g/mol
LogP3.42
Rot. Bonds12

About methyl 2-[[2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-4,5-dimethoxybenzoate

methyl 2-[[2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-4,5-dimethoxybenzoate (PubChem CID 43889170) has the molecular formula C27H30N2O8S and a molecular weight of 542.61 g/mol. Its IUPAC name is methyl 2-[[2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-4,5-dimethoxybenzoate
PubChem CID43889170
Molecular FormulaC27H30N2O8S
Molecular Weight542.61 g/mol
Exact Mass542.17
IUPAC Namemethyl 2-[[2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-4,5-dimethoxybenzoate
SMILESCCOc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1
InChIInChI=1S/C27H30N2O8S/c1-5-37-19-11-13-20(14-12-19)38(32,33)29-23(15-18-9-7-6-8-10-18)26(30)28-22-17-25(35-3)24(34-2)16-21(22)27(31)36-4/h6-14,16-17,23,29H,5,15H2,1-4H3,(H,28,30)
InChIKeyLXLZEIDFOFLVCL-UHFFFAOYSA-N
XLogP3.42
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.61
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-4,5-dimethoxybenzoate with MolForge

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Related Compounds

dimethyl 5-[[(2R)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 94862963
N-(4-ethoxyphenyl)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891489
2-[(4-ethoxyphenyl)sulfonylamino]-N-naphthalen-1-yl-3-phenylpropanamide
CID 43891455
(2R)-N-(2,4-difluorophenyl)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 30167574
N-(3,5-dichlorophenyl)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891475
(2S)-N-(2,5-dimethoxyphenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 30165489
methyl 2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 78516433
(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(2,5-dimethoxyphenyl)-3-phenylpropanamide
CID 30166323
(2R)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenyl-N-(4-sulfamoylphenyl)propanamide
CID 30167679
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-(4-ethoxyphenyl)-3-phenylpropanamide
CID 94534114
N-(4-chlorophenyl)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891461
N-(2,6-dimethylphenyl)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891448

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[[2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-4,5-dimethoxybenzoate (CID 43889170) is methyl 2-[[2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[[2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[[2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-4,5-dimethoxybenzoate is CCOc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[[2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-4,5-dimethoxybenzoate?
The InChIKey is LXLZEIDFOFLVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O8S/c1-5-37-19-11-13-20(14-12-19)38(32,33)29-23(15-18-9-7-6-8-10-18)26(30)28-22-17-25(35-3)24(34-2)16-21(22)27(31)36-4/h6-14,16-17,23,29H,5,15H2,1-4H3,(H,28,30).
What are the key properties of methyl 2-[[2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-4,5-dimethoxybenzoate?
methyl 2-[[2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-4,5-dimethoxybenzoate has a molecular weight of 542.61 g/mol, XLogP of 3.42, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 43889170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).