methyl 2-[4-[[N-benzylsulfonyl-4-[(4-ethoxyphenyl)sulfonylamino]anilino]methyl]-N-ethylsulfonylanilino]acetate

C33H37N3O9S3 — CID 122196290

IUPACmethyl 2-[4-[[N-benzylsulfonyl-4-[(4-ethoxyphenyl)sulfonylamino]anilino]methyl]-N-ethylsulfonylanilino]acetate
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(N(Cc3ccc(N(CC(=O)OC)S(=O)(=O)CC)cc3)S(=O)(=O)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C33H37N3O9S3/c1-4-45-31-19-21-32(22-20-31)48(42,43)34-28-13-17-30(18-14-28)35(47(40,41)25-27-9-7-6-8-10-27)23-26-11-15-29(16-12-26)36(24-33(37)44-3)46(38,39)5-2/h6-22,34H,4-5,23-25H2,1-3H3
InChIKeyUZZUVIVTTDXMEL-UHFFFAOYSA-N
MW715.87 g/mol
LogP4.75
Rot. Bonds16

About methyl 2-[4-[[N-benzylsulfonyl-4-[(4-ethoxyphenyl)sulfonylamino]anilino]methyl]-N-ethylsulfonylanilino]acetate

methyl 2-[4-[[N-benzylsulfonyl-4-[(4-ethoxyphenyl)sulfonylamino]anilino]methyl]-N-ethylsulfonylanilino]acetate (PubChem CID 122196290) has the molecular formula C33H37N3O9S3 and a molecular weight of 715.87 g/mol. Its IUPAC name is methyl 2-[4-[[N-benzylsulfonyl-4-[(4-ethoxyphenyl)sulfonylamino]anilino]methyl]-N-ethylsulfonylanilino]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[N-benzylsulfonyl-4-[(4-ethoxyphenyl)sulfonylamino]anilino]methyl]-N-ethylsulfonylanilino]acetate
PubChem CID122196290
Molecular FormulaC33H37N3O9S3
Molecular Weight715.87 g/mol
Exact Mass715.17
IUPAC Namemethyl 2-[4-[[N-benzylsulfonyl-4-[(4-ethoxyphenyl)sulfonylamino]anilino]methyl]-N-ethylsulfonylanilino]acetate
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(N(Cc3ccc(N(CC(=O)OC)S(=O)(=O)CC)cc3)S(=O)(=O)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C33H37N3O9S3/c1-4-45-31-19-21-32(22-20-31)48(42,43)34-28-13-17-30(18-14-28)35(47(40,41)25-27-9-7-6-8-10-27)23-26-11-15-29(16-12-26)36(24-33(37)44-3)46(38,39)5-2/h6-22,34H,4-5,23-25H2,1-3H3
InChIKeyUZZUVIVTTDXMEL-UHFFFAOYSA-N
XLogP4.75
TPSA156.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.87
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[4-[[N-benzylsulfonyl-4-[(4-ethoxyphenyl)sulfonylamino]anilino]methyl]-N-ethylsulfonylanilino]acetate with MolForge

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Related Compounds

methyl 3-[benzyl-[4-[(4-ethoxyphenyl)sulfamoyl]benzoyl]amino]propanoate
CID 55513753
N-benzyl-4-[(4-ethoxyphenyl)sulfonylamino]-N-(2-methoxyethyl)benzamide
CID 27826829
N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-phenylacetamide
CID 3308515
methyl 2-[N-(benzenesulfonyl)-4-propoxyanilino]acetate
CID 50894913
2-[4-[(4-ethoxyphenyl)sulfonylamino]phenoxy]acetic acid
CID 1260151
4-ethoxy-N-(4-methoxyphenyl)benzenesulfonamide
CID 4202178
4-ethoxy-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 4948543
4-ethoxy-N-[4-[[(2-phenylmethoxyacetyl)amino]carbamoyl]phenyl]benzenesulfonamide
CID 55359716
2-[N-(dimethylsulfamoyl)-4-fluoroanilino]-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]acetamide
CID 18891044
4-butoxy-N-phenylbenzenesulfonamide
CID 3597057
3-phenylpropyl 4-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 4934759
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N,N-dibenzylacetamide
CID 30169640

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[N-benzylsulfonyl-4-[(4-ethoxyphenyl)sulfonylamino]anilino]methyl]-N-ethylsulfonylanilino]acetate?
The IUPAC name of methyl 2-[4-[[N-benzylsulfonyl-4-[(4-ethoxyphenyl)sulfonylamino]anilino]methyl]-N-ethylsulfonylanilino]acetate (CID 122196290) is methyl 2-[4-[[N-benzylsulfonyl-4-[(4-ethoxyphenyl)sulfonylamino]anilino]methyl]-N-ethylsulfonylanilino]acetate.
What is the SMILES notation for methyl 2-[4-[[N-benzylsulfonyl-4-[(4-ethoxyphenyl)sulfonylamino]anilino]methyl]-N-ethylsulfonylanilino]acetate?
The canonical SMILES for methyl 2-[4-[[N-benzylsulfonyl-4-[(4-ethoxyphenyl)sulfonylamino]anilino]methyl]-N-ethylsulfonylanilino]acetate is CCOc1ccc(S(=O)(=O)Nc2ccc(N(Cc3ccc(N(CC(=O)OC)S(=O)(=O)CC)cc3)S(=O)(=O)Cc3ccccc3)cc2)cc1.
What is the InChIKey of methyl 2-[4-[[N-benzylsulfonyl-4-[(4-ethoxyphenyl)sulfonylamino]anilino]methyl]-N-ethylsulfonylanilino]acetate?
The InChIKey is UZZUVIVTTDXMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O9S3/c1-4-45-31-19-21-32(22-20-31)48(42,43)34-28-13-17-30(18-14-28)35(47(40,41)25-27-9-7-6-8-10-27)23-26-11-15-29(16-12-26)36(24-33(37)44-3)46(38,39)5-2/h6-22,34H,4-5,23-25H2,1-3H3.
What are the key properties of methyl 2-[4-[[N-benzylsulfonyl-4-[(4-ethoxyphenyl)sulfonylamino]anilino]methyl]-N-ethylsulfonylanilino]acetate?
methyl 2-[4-[[N-benzylsulfonyl-4-[(4-ethoxyphenyl)sulfonylamino]anilino]methyl]-N-ethylsulfonylanilino]acetate has a molecular weight of 715.87 g/mol, XLogP of 4.75, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[N-benzylsulfonyl-4-[(4-ethoxyphenyl)sulfonylamino]anilino]methyl]-N-ethylsulfonylanilino]acetate is sourced from PubChem (CID 122196290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).