ethyl 2-[4-[[(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]amino]phenyl]acetate

C20H23ClN2O5S — CID 100783481

IUPACethyl 2-[4-[[(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)C[C@@H](NS(C)(=O)=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H23ClN2O5S/c1-3-28-20(25)12-14-4-10-17(11-5-14)22-19(24)13-18(23-29(2,26)27)15-6-8-16(21)9-7-15/h4-11,18,23H,3,12-13H2,1-2H3,(H,22,24)/t18-/m1/s1
InChIKeyJJTOFPPQAKHJKJ-GOSISDBHSA-N
MW438.93 g/mol
LogP3.06
Rot. Bonds9

About ethyl 2-[4-[[(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]amino]phenyl]acetate

ethyl 2-[4-[[(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]amino]phenyl]acetate (PubChem CID 100783481) has the molecular formula C20H23ClN2O5S and a molecular weight of 438.93 g/mol. Its IUPAC name is ethyl 2-[4-[[(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]amino]phenyl]acetate
PubChem CID100783481
Molecular FormulaC20H23ClN2O5S
Molecular Weight438.93 g/mol
Exact Mass438.10
IUPAC Nameethyl 2-[4-[[(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)C[C@@H](NS(C)(=O)=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H23ClN2O5S/c1-3-28-20(25)12-14-4-10-17(11-5-14)22-19(24)13-18(23-29(2,26)27)15-6-8-16(21)9-7-15/h4-11,18,23H,3,12-13H2,1-2H3,(H,22,24)/t18-/m1/s1
InChIKeyJJTOFPPQAKHJKJ-GOSISDBHSA-N
XLogP3.06
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-[[(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]amino]phenyl]acetate with MolForge

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Related Compounds

N-(4-acetamidophenyl)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanamide
CID 133255322
3-(4-chlorophenyl)-3-(methanesulfonamido)-N-(4-propan-2-ylphenyl)propanamide
CID 133255288
3-(4-chlorophenyl)-3-(methanesulfonamido)-N-phenylpropanamide
CID 133255245
(3R)-N-(3-chlorophenyl)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanamide
CID 100783706
(3R)-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanamide
CID 100783006
ethyl 4-[[(3R)-3-(4-fluorophenyl)-3-(methanesulfonamido)propanoyl]amino]benzoate
CID 100783152
ethyl 2-[4-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]butanoyl]amino]phenyl]acetate
CID 67706856
(3R)-N-(4-chloro-2-methylphenyl)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanamide
CID 100783730
3-(4-chlorophenyl)-3-(methanesulfonamido)-N-(2-methylphenyl)propanamide
CID 133255260
3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-(4-propan-2-ylphenyl)propanamide
CID 133255422
(3S)-N-(3-bromophenyl)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanamide
CID 100783711
(3S)-3-(4-fluorophenyl)-3-(methanesulfonamido)-N-(4-propan-2-ylphenyl)propanamide
CID 100783011

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]amino]phenyl]acetate (CID 100783481) is ethyl 2-[4-[[(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)C[C@@H](NS(C)(=O)=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[[(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]amino]phenyl]acetate?
The InChIKey is JJTOFPPQAKHJKJ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H23ClN2O5S/c1-3-28-20(25)12-14-4-10-17(11-5-14)22-19(24)13-18(23-29(2,26)27)15-6-8-16(21)9-7-15/h4-11,18,23H,3,12-13H2,1-2H3,(H,22,24)/t18-/m1/s1.
What are the key properties of ethyl 2-[4-[[(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]amino]phenyl]acetate?
ethyl 2-[4-[[(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]amino]phenyl]acetate has a molecular weight of 438.93 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[(3R)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanoyl]amino]phenyl]acetate is sourced from PubChem (CID 100783481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).