ethyl 3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate

C20H22ClNO6S — CID 55876426

IUPACethyl 3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1)c1cccc(OC)c1
InChIInChI=1S/C20H22ClNO6S/c1-4-28-19(23)12-17(13-6-5-7-15(10-13)27-2)22-20(24)14-8-9-16(21)18(11-14)29(3,25)26/h5-11,17H,4,12H2,1-3H3,(H,22,24)
InChIKeyDGWIIPYEKFBVNM-UHFFFAOYSA-N
MW439.92 g/mol
LogP3.18
Rot. Bonds8

About ethyl 3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate

ethyl 3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate (PubChem CID 55876426) has the molecular formula C20H22ClNO6S and a molecular weight of 439.92 g/mol. Its IUPAC name is ethyl 3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate
PubChem CID55876426
Molecular FormulaC20H22ClNO6S
Molecular Weight439.92 g/mol
Exact Mass439.09
IUPAC Nameethyl 3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1)c1cccc(OC)c1
InChIInChI=1S/C20H22ClNO6S/c1-4-28-19(23)12-17(13-6-5-7-15(10-13)27-2)22-20(24)14-8-9-16(21)18(11-14)29(3,25)26/h5-11,17H,4,12H2,1-3H3,(H,22,24)
InChIKeyDGWIIPYEKFBVNM-UHFFFAOYSA-N
XLogP3.18
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[(4-ethoxybenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55880256
ethyl (3S)-3-[(3,4-dichlorobenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 7310426
ethyl 3-(3-methoxyphenyl)-3-[(4-pyrrol-1-ylbenzoyl)amino]propanoate
CID 55879744
ethyl 3-[2-(methanesulfonamido)propanoylamino]-3-(3-methoxyphenyl)propanoate
CID 47926217
ethyl 3-[(4-ethoxy-3-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55878599
ethyl 3-[(2-iodo-3-methylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55879116
ethyl (3S)-3-(4-methoxyphenyl)-3-[(3-methylbenzoyl)amino]propanoate
CID 7310542
ethyl 3-(ethylamino)-3-(3-methoxyphenyl)propanoate
CID 65233774
ethyl 3-[(3-fluoro-4-methyl-5-nitrobenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55878610
methyl 2-[(4-chloro-3-methylsulfonylbenzoyl)amino]propanoate
CID 60638166
N-[2-amino-1-(3-methoxyphenyl)ethyl]-4-chlorobenzamide
CID 166366125
ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-(3-methoxyphenyl)propanoate
CID 55876804

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate?
The IUPAC name of ethyl 3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate (CID 55876426) is ethyl 3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl 3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate?
The canonical SMILES for ethyl 3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate is CCOC(=O)CC(NC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1)c1cccc(OC)c1.
What is the InChIKey of ethyl 3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate?
The InChIKey is DGWIIPYEKFBVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO6S/c1-4-28-19(23)12-17(13-6-5-7-15(10-13)27-2)22-20(24)14-8-9-16(21)18(11-14)29(3,25)26/h5-11,17H,4,12H2,1-3H3,(H,22,24).
What are the key properties of ethyl 3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate?
ethyl 3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate has a molecular weight of 439.92 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate is sourced from PubChem (CID 55876426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).