ethyl 3-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(3-methoxyphenyl)propanoate

C21H25ClN2O6S — CID 55878086

IUPACethyl 3-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(3-methoxyphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)c1cccc(OC)c1
InChIInChI=1S/C21H25ClN2O6S/c1-4-30-21(26)13-19(15-6-5-7-17(12-15)29-3)23-20(25)14-24(2)31(27,28)18-10-8-16(22)9-11-18/h5-12,19H,4,13-14H2,1-3H3,(H,23,25)
InChIKeyGLOUYPPAYPNVHR-UHFFFAOYSA-N
MW468.96 g/mol
LogP2.78
Rot. Bonds10

About ethyl 3-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(3-methoxyphenyl)propanoate

ethyl 3-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(3-methoxyphenyl)propanoate (PubChem CID 55878086) has the molecular formula C21H25ClN2O6S and a molecular weight of 468.96 g/mol. Its IUPAC name is ethyl 3-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(3-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(3-methoxyphenyl)propanoate
PubChem CID55878086
Molecular FormulaC21H25ClN2O6S
Molecular Weight468.96 g/mol
Exact Mass468.11
IUPAC Nameethyl 3-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(3-methoxyphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)c1cccc(OC)c1
InChIInChI=1S/C21H25ClN2O6S/c1-4-30-21(26)13-19(15-6-5-7-17(12-15)29-3)23-20(25)14-24(2)31(27,28)18-10-8-16(22)9-11-18/h5-12,19H,4,13-14H2,1-3H3,(H,23,25)
InChIKeyGLOUYPPAYPNVHR-UHFFFAOYSA-N
XLogP2.78
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[2-[(4-acetylphenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-chlorophenyl)propanoate
CID 55533629
ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-(3-methoxyphenyl)propanoate
CID 55876804
ethyl 3-[(3,4-difluorophenyl)sulfonylamino]-3-(3-methoxyphenyl)propanoate
CID 55914953
N-[(1S)-1-(4-methoxyphenyl)propyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 28955234
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]acetamide
CID 100526151
ethyl 3-(ethylamino)-3-(3-methoxyphenyl)propanoate
CID 65233774
ethyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3-methoxyphenyl)propanoate
CID 55878732
ethyl 3-[2-(methanesulfonamido)propanoylamino]-3-(3-methoxyphenyl)propanoate
CID 47926217
methyl 3-(4-chlorophenyl)-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoate
CID 55608334
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 7370786
ethyl 3-[(4-chloro-3-methylsulfonylbenzoyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55876426
ethyl 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55879999

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(3-methoxyphenyl)propanoate?
The IUPAC name of ethyl 3-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(3-methoxyphenyl)propanoate (CID 55878086) is ethyl 3-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(3-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl 3-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(3-methoxyphenyl)propanoate?
The canonical SMILES for ethyl 3-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(3-methoxyphenyl)propanoate is CCOC(=O)CC(NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)c1cccc(OC)c1.
What is the InChIKey of ethyl 3-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(3-methoxyphenyl)propanoate?
The InChIKey is GLOUYPPAYPNVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O6S/c1-4-30-21(26)13-19(15-6-5-7-17(12-15)29-3)23-20(25)14-24(2)31(27,28)18-10-8-16(22)9-11-18/h5-12,19H,4,13-14H2,1-3H3,(H,23,25).
What are the key properties of ethyl 3-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(3-methoxyphenyl)propanoate?
ethyl 3-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(3-methoxyphenyl)propanoate has a molecular weight of 468.96 g/mol, XLogP of 2.78, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(3-methoxyphenyl)propanoate is sourced from PubChem (CID 55878086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).