ethyl 4-[[(3R)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanoyl]amino]benzoate

C19H21FN2O5S — CID 100783152

IUPACethyl 4-[[(3R)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C[C@@H](NS(C)(=O)=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H21FN2O5S/c1-3-27-19(24)14-6-10-16(11-7-14)21-18(23)12-17(22-28(2,25)26)13-4-8-15(20)9-5-13/h4-11,17,22H,3,12H2,1-2H3,(H,21,23)/t17-/m1/s1
InChIKeyHOISSSRCJKYZMK-QGZVFWFLSA-N
MW408.45 g/mol
LogP2.62
Rot. Bonds8

About ethyl 4-[[(3R)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanoyl]amino]benzoate

ethyl 4-[[(3R)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanoyl]amino]benzoate (PubChem CID 100783152) has the molecular formula C19H21FN2O5S and a molecular weight of 408.45 g/mol. Its IUPAC name is ethyl 4-[[(3R)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(3R)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanoyl]amino]benzoate
PubChem CID100783152
Molecular FormulaC19H21FN2O5S
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Nameethyl 4-[[(3R)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C[C@@H](NS(C)(=O)=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H21FN2O5S/c1-3-27-19(24)14-6-10-16(11-7-14)21-18(23)12-17(22-28(2,25)26)13-4-8-15(20)9-5-13/h4-11,17,22H,3,12H2,1-2H3,(H,21,23)/t17-/m1/s1
InChIKeyHOISSSRCJKYZMK-QGZVFWFLSA-N
XLogP2.62
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[(3R)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanoyl]amino]benzoate with MolForge

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Related Compounds

(3R)-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
CID 100783006
(3S)-3-(4-fluorophenyl)-3-(methanesulfonamido)-N-(4-propan-2-ylphenyl)propanamide
CID 100783011
(3R)-N-(4-fluorophenyl)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
CID 100784349
3-(4-fluorophenyl)-3-(methanesulfonamido)-N-(4-phenoxyphenyl)propanamide
CID 133255173
N-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
CID 133255165
(3S)-N-ethyl-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
CID 100782888
3-(4-fluorophenyl)-3-(methanesulfonamido)-N-(2,4,6-trimethylphenyl)propanamide
CID 133255204
N-(3-bromophenyl)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
CID 133255156
(3S)-N-[(2S)-butan-2-yl]-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
CID 100782912
N-(4-acetamidophenyl)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanamide
CID 133255322
ethyl 4-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoacetyl]amino]benzoate
CID 30405268
ethyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 2197414

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3R)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(3R)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanoyl]amino]benzoate (CID 100783152) is ethyl 4-[[(3R)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(3R)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(3R)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C[C@@H](NS(C)(=O)=O)c2ccc(F)cc2)cc1.
What is the InChIKey of ethyl 4-[[(3R)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanoyl]amino]benzoate?
The InChIKey is HOISSSRCJKYZMK-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21FN2O5S/c1-3-27-19(24)14-6-10-16(11-7-14)21-18(23)12-17(22-28(2,25)26)13-4-8-15(20)9-5-13/h4-11,17,22H,3,12H2,1-2H3,(H,21,23)/t17-/m1/s1.
What are the key properties of ethyl 4-[[(3R)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanoyl]amino]benzoate?
ethyl 4-[[(3R)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanoyl]amino]benzoate has a molecular weight of 408.45 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3R)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanoyl]amino]benzoate is sourced from PubChem (CID 100783152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).