methyl 2-[[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate

C24H23ClN2O6S — CID 28539327

IUPACmethyl 2-[[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C24H23ClN2O6S/c1-32-22-13-12-17(15-19(22)25)34(30,31)27-21(14-16-8-4-3-5-9-16)23(28)26-20-11-7-6-10-18(20)24(29)33-2/h3-13,15,21,27H,14H2,1-2H3,(H,26,28)/t21-/m0/s1
InChIKeyFICFPGRCQIYNQI-NRFANRHFSA-N
MW502.98 g/mol
LogP3.66
Rot. Bonds9

About methyl 2-[[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate

methyl 2-[[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate (PubChem CID 28539327) has the molecular formula C24H23ClN2O6S and a molecular weight of 502.98 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate
PubChem CID28539327
Molecular FormulaC24H23ClN2O6S
Molecular Weight502.98 g/mol
Exact Mass502.10
IUPAC Namemethyl 2-[[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C24H23ClN2O6S/c1-32-22-13-12-17(15-19(22)25)34(30,31)27-21(14-16-8-4-3-5-9-16)23(28)26-20-11-7-6-10-18(20)24(29)33-2/h3-13,15,21,27H,14H2,1-2H3,(H,26,28)/t21-/m0/s1
InChIKeyFICFPGRCQIYNQI-NRFANRHFSA-N
XLogP3.66
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.98
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate with MolForge

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Related Compounds

(2R)-N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94860936
methyl 2-[[(2R)-2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate
CID 41374454
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(2,4-dichlorophenyl)-3-phenylpropanamide
CID 28539179
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-(2,3,4-trifluorophenyl)propanamide
CID 28539595
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43870849
(2S)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-(2-methoxyphenyl)-3-phenylpropanamide
CID 30166297
(2S)-N-(2-chlorophenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28541743
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(2,5-difluorophenyl)-3-phenylpropanamide
CID 43871018
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 43870877
(2R)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(2,6-dimethylphenyl)-3-phenylpropanamide
CID 28539074
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(3-chlorophenyl)-3-phenylpropanamide
CID 28539138
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 30143159

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate?
The IUPAC name of methyl 2-[[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate (CID 28539327) is methyl 2-[[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(Cl)c1.
What is the InChIKey of methyl 2-[[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate?
The InChIKey is FICFPGRCQIYNQI-NRFANRHFSA-N. The full InChI is InChI=1S/C24H23ClN2O6S/c1-32-22-13-12-17(15-19(22)25)34(30,31)27-21(14-16-8-4-3-5-9-16)23(28)26-20-11-7-6-10-18(20)24(29)33-2/h3-13,15,21,27H,14H2,1-2H3,(H,26,28)/t21-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate?
methyl 2-[[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate has a molecular weight of 502.98 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate is sourced from PubChem (CID 28539327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).