ethyl 2-chloro-4-[[(2R)-2-(N-methylsulfonylanilino)butanoyl]amino]benzoate

C20H23ClN2O5S — CID 93488458

IUPACethyl 2-chloro-4-[[(2R)-2-(N-methylsulfonylanilino)butanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H](CC)N(c2ccccc2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C20H23ClN2O5S/c1-4-18(23(29(3,26)27)15-9-7-6-8-10-15)19(24)22-14-11-12-16(17(21)13-14)20(25)28-5-2/h6-13,18H,4-5H2,1-3H3,(H,22,24)/t18-/m1/s1
InChIKeyATTMQFCHWUMNPK-GOSISDBHSA-N
MW438.93 g/mol
LogP3.70
Rot. Bonds8

About ethyl 2-chloro-4-[[(2R)-2-(N-methylsulfonylanilino)butanoyl]amino]benzoate

ethyl 2-chloro-4-[[(2R)-2-(N-methylsulfonylanilino)butanoyl]amino]benzoate (PubChem CID 93488458) has the molecular formula C20H23ClN2O5S and a molecular weight of 438.93 g/mol. Its IUPAC name is ethyl 2-chloro-4-[[(2R)-2-(N-methylsulfonylanilino)butanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[[(2R)-2-(N-methylsulfonylanilino)butanoyl]amino]benzoate
PubChem CID93488458
Molecular FormulaC20H23ClN2O5S
Molecular Weight438.93 g/mol
Exact Mass438.10
IUPAC Nameethyl 2-chloro-4-[[(2R)-2-(N-methylsulfonylanilino)butanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H](CC)N(c2ccccc2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C20H23ClN2O5S/c1-4-18(23(29(3,26)27)15-9-7-6-8-10-15)19(24)22-14-11-12-16(17(21)13-14)20(25)28-5-2/h6-13,18H,4-5H2,1-3H3,(H,22,24)/t18-/m1/s1
InChIKeyATTMQFCHWUMNPK-GOSISDBHSA-N
XLogP3.70
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-chloro-5-[[(2S)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]benzoate
CID 92674559
ethyl 2-chloro-4-[[(2S)-2-(4-chloro-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 92684423
ethyl 2-chloro-4-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 38004562
ethyl 2-chloro-5-[[(2S)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 99951414
ethyl 3-[2-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate
CID 132670099
N-[3-(methoxymethyl)phenyl]-2-(N-methylsulfonylanilino)butanamide
CID 133229425
ethyl 2-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 132669534
(2S)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-(N-methylsulfonylanilino)butanamide
CID 94012165
ethyl 2-chloro-4-[[4-[(3-methyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate
CID 46778522
2-(3-chloro-N-methylsulfonylanilino)-N-(3-ethoxyphenyl)butanamide
CID 53282903
ethyl 4-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]amino]-2-chlorobenzoate
CID 92674614
N-(3-chlorophenyl)-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132660103

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[[(2R)-2-(N-methylsulfonylanilino)butanoyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-4-[[(2R)-2-(N-methylsulfonylanilino)butanoyl]amino]benzoate (CID 93488458) is ethyl 2-chloro-4-[[(2R)-2-(N-methylsulfonylanilino)butanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[[(2R)-2-(N-methylsulfonylanilino)butanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[[(2R)-2-(N-methylsulfonylanilino)butanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@@H](CC)N(c2ccccc2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[[(2R)-2-(N-methylsulfonylanilino)butanoyl]amino]benzoate?
The InChIKey is ATTMQFCHWUMNPK-GOSISDBHSA-N. The full InChI is InChI=1S/C20H23ClN2O5S/c1-4-18(23(29(3,26)27)15-9-7-6-8-10-15)19(24)22-14-11-12-16(17(21)13-14)20(25)28-5-2/h6-13,18H,4-5H2,1-3H3,(H,22,24)/t18-/m1/s1.
What are the key properties of ethyl 2-chloro-4-[[(2R)-2-(N-methylsulfonylanilino)butanoyl]amino]benzoate?
ethyl 2-chloro-4-[[(2R)-2-(N-methylsulfonylanilino)butanoyl]amino]benzoate has a molecular weight of 438.93 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[[(2R)-2-(N-methylsulfonylanilino)butanoyl]amino]benzoate is sourced from PubChem (CID 93488458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).