ethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate

C20H22Cl2N2O6S — CID 99949263

IUPACethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C20H22Cl2N2O6S/c1-5-30-20(26)13-6-8-16(15(22)10-13)23-19(25)12(2)24(31(4,27)28)17-11-14(21)7-9-18(17)29-3/h6-12H,5H2,1-4H3,(H,23,25)/t12-/m0/s1
InChIKeyPCWXTZBQXVYGHM-LBPRGKRZSA-N
MW489.38 g/mol
LogP3.97
Rot. Bonds8

About ethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate

ethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate (PubChem CID 99949263) has the molecular formula C20H22Cl2N2O6S and a molecular weight of 489.38 g/mol. Its IUPAC name is ethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate
PubChem CID99949263
Molecular FormulaC20H22Cl2N2O6S
Molecular Weight489.38 g/mol
Exact Mass488.06
IUPAC Nameethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C20H22Cl2N2O6S/c1-5-30-20(26)13-6-8-16(15(22)10-13)23-19(25)12(2)24(31(4,27)28)17-11-14(21)7-9-18(17)29-3/h6-12H,5H2,1-4H3,(H,23,25)/t12-/m0/s1
InChIKeyPCWXTZBQXVYGHM-LBPRGKRZSA-N
XLogP3.97
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.38
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate with MolForge

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Related Compounds

ethyl 3-chloro-4-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)propanoylamino]benzoate
CID 132617914
ethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 30394112
ethyl 3-chloro-4-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 99957793
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-methylphenyl)propanamide
CID 7379124
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 124561113
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-ethylpropanamide
CID 124561251
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 41032124
ethyl 4-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]amino]-3-chlorobenzoate
CID 43902062
ethyl 2-chloro-5-[[(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 93486799
(2R)-N-tert-butyl-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)propanamide
CID 124561278
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(4-fluorophenyl)propanamide
CID 8991560
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-methoxyethyl)propanamide
CID 53281553

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate?
The IUPAC name of ethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate (CID 99949263) is ethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate?
The canonical SMILES for ethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)c(Cl)c1.
What is the InChIKey of ethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate?
The InChIKey is PCWXTZBQXVYGHM-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22Cl2N2O6S/c1-5-30-20(26)13-6-8-16(15(22)10-13)23-19(25)12(2)24(31(4,27)28)17-11-14(21)7-9-18(17)29-3/h6-12H,5H2,1-4H3,(H,23,25)/t12-/m0/s1.
What are the key properties of ethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate?
ethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate has a molecular weight of 489.38 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate is sourced from PubChem (CID 99949263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).