ethyl 2-[2-[[[3-[benzyl(methylsulfonyl)amino]-5-chlorobenzoyl]amino]methyl]-5-cyanophenoxy]acetate

C27H26ClN3O6S — CID 69342178

IUPACethyl 2-[2-[[[3-[benzyl(methylsulfonyl)amino]-5-chlorobenzoyl]amino]methyl]-5-cyanophenoxy]acetate
SMILESCCOC(=O)COc1cc(C#N)ccc1CNC(=O)c1cc(Cl)cc(N(Cc2ccccc2)S(C)(=O)=O)c1
InChIInChI=1S/C27H26ClN3O6S/c1-3-36-26(32)18-37-25-11-20(15-29)9-10-21(25)16-30-27(33)22-12-23(28)14-24(13-22)31(38(2,34)35)17-19-7-5-4-6-8-19/h4-14H,3,16-18H2,1-2H3,(H,30,33)
InChIKeyNEWMCAQTNRFVGH-UHFFFAOYSA-N
MW556.04 g/mol
LogP4.05
Rot. Bonds11

About ethyl 2-[2-[[[3-[benzyl(methylsulfonyl)amino]-5-chlorobenzoyl]amino]methyl]-5-cyanophenoxy]acetate

ethyl 2-[2-[[[3-[benzyl(methylsulfonyl)amino]-5-chlorobenzoyl]amino]methyl]-5-cyanophenoxy]acetate (PubChem CID 69342178) has the molecular formula C27H26ClN3O6S and a molecular weight of 556.04 g/mol. Its IUPAC name is ethyl 2-[2-[[[3-[benzyl(methylsulfonyl)amino]-5-chlorobenzoyl]amino]methyl]-5-cyanophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[[3-[benzyl(methylsulfonyl)amino]-5-chlorobenzoyl]amino]methyl]-5-cyanophenoxy]acetate
PubChem CID69342178
Molecular FormulaC27H26ClN3O6S
Molecular Weight556.04 g/mol
Exact Mass555.12
IUPAC Nameethyl 2-[2-[[[3-[benzyl(methylsulfonyl)amino]-5-chlorobenzoyl]amino]methyl]-5-cyanophenoxy]acetate
SMILESCCOC(=O)COc1cc(C#N)ccc1CNC(=O)c1cc(Cl)cc(N(Cc2ccccc2)S(C)(=O)=O)c1
InChIInChI=1S/C27H26ClN3O6S/c1-3-36-26(32)18-37-25-11-20(15-29)9-10-21(25)16-30-27(33)22-12-23(28)14-24(13-22)31(38(2,34)35)17-19-7-5-4-6-8-19/h4-14H,3,16-18H2,1-2H3,(H,30,33)
InChIKeyNEWMCAQTNRFVGH-UHFFFAOYSA-N
XLogP4.05
TPSA125.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.04
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[[[3-[benzyl(methylsulfonyl)amino]-5-chlorobenzoyl]amino]methyl]-5-cyanophenoxy]acetate with MolForge

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Related Compounds

3-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-methoxybenzamide
CID 58654018
4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-[(2-fluorophenyl)methyl]benzamide
CID 53287059
4-[benzyl(methylsulfonyl)amino]-N-[(2-chlorophenyl)methyl]benzamide
CID 1295557
N-[(4-chlorophenyl)methyl]-4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]benzamide
CID 53287248
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(2-methoxyphenyl)methyl]benzamide
CID 1117135
3-amino-N-[[2-(2-amino-2-oxoethoxy)-4-cyanophenyl]methyl]-5-chloro-4-fluorobenzamide
CID 58654038
benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 27725620
[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylcarbamic acid
CID 154365722
N-[[2-(2-amino-2-oxoethoxy)-4-cyanophenyl]methyl]-3-fluorobenzamide
CID 58653948
N-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 1210619
4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(2-ethoxyphenyl)methyl]benzamide
CID 53287191
4-[(3,5-dichloro-N-methylsulfonylanilino)methyl]-N-(furan-2-ylmethyl)benzamide
CID 53287315

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[[3-[benzyl(methylsulfonyl)amino]-5-chlorobenzoyl]amino]methyl]-5-cyanophenoxy]acetate?
The IUPAC name of ethyl 2-[2-[[[3-[benzyl(methylsulfonyl)amino]-5-chlorobenzoyl]amino]methyl]-5-cyanophenoxy]acetate (CID 69342178) is ethyl 2-[2-[[[3-[benzyl(methylsulfonyl)amino]-5-chlorobenzoyl]amino]methyl]-5-cyanophenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[[[3-[benzyl(methylsulfonyl)amino]-5-chlorobenzoyl]amino]methyl]-5-cyanophenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[[[3-[benzyl(methylsulfonyl)amino]-5-chlorobenzoyl]amino]methyl]-5-cyanophenoxy]acetate is CCOC(=O)COc1cc(C#N)ccc1CNC(=O)c1cc(Cl)cc(N(Cc2ccccc2)S(C)(=O)=O)c1.
What is the InChIKey of ethyl 2-[2-[[[3-[benzyl(methylsulfonyl)amino]-5-chlorobenzoyl]amino]methyl]-5-cyanophenoxy]acetate?
The InChIKey is NEWMCAQTNRFVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O6S/c1-3-36-26(32)18-37-25-11-20(15-29)9-10-21(25)16-30-27(33)22-12-23(28)14-24(13-22)31(38(2,34)35)17-19-7-5-4-6-8-19/h4-14H,3,16-18H2,1-2H3,(H,30,33).
What are the key properties of ethyl 2-[2-[[[3-[benzyl(methylsulfonyl)amino]-5-chlorobenzoyl]amino]methyl]-5-cyanophenoxy]acetate?
ethyl 2-[2-[[[3-[benzyl(methylsulfonyl)amino]-5-chlorobenzoyl]amino]methyl]-5-cyanophenoxy]acetate has a molecular weight of 556.04 g/mol, XLogP of 4.05, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[[3-[benzyl(methylsulfonyl)amino]-5-chlorobenzoyl]amino]methyl]-5-cyanophenoxy]acetate is sourced from PubChem (CID 69342178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).