methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-ethoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate

C34H39N3O9S3 — CID 122196241

IUPACmethyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-ethoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate
SMILESCCOc1ccc(S(=O)(=O)N(Cc2ccc(N(CC(=O)OC)S(C)(=O)=O)cc2)c2ccc(CN(Cc3ccccc3)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C34H39N3O9S3/c1-5-46-32-19-21-33(22-20-32)49(43,44)37(25-29-13-15-30(16-14-29)36(48(4,41)42)26-34(38)45-2)31-17-11-28(12-18-31)24-35(47(3,39)40)23-27-9-7-6-8-10-27/h6-22H,5,23-26H2,1-4H3
InChIKeyYTCGRVBJVOVVMK-UHFFFAOYSA-N
MW729.90 g/mol
LogP4.38
Rot. Bonds16

About methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-ethoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate

methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-ethoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate (PubChem CID 122196241) has the molecular formula C34H39N3O9S3 and a molecular weight of 729.90 g/mol. Its IUPAC name is methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-ethoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-ethoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate
PubChem CID122196241
Molecular FormulaC34H39N3O9S3
Molecular Weight729.90 g/mol
Exact Mass729.18
IUPAC Namemethyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-ethoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate
SMILESCCOc1ccc(S(=O)(=O)N(Cc2ccc(N(CC(=O)OC)S(C)(=O)=O)cc2)c2ccc(CN(Cc3ccccc3)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C34H39N3O9S3/c1-5-46-32-19-21-33(22-20-32)49(43,44)37(25-29-13-15-30(16-14-29)36(48(4,41)42)26-34(38)45-2)31-17-11-28(12-18-31)24-35(47(3,39)40)23-27-9-7-6-8-10-27/h6-22H,5,23-26H2,1-4H3
InChIKeyYTCGRVBJVOVVMK-UHFFFAOYSA-N
XLogP4.38
TPSA147.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500729.90
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-ethoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate with MolForge

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Related Compounds

N-(4-(Diethylamino)benzyl)-4-methoxy-N-(p-tolyl)benzenesulfonamide
CID 71584280
2-[[4-[Carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 73330369
Keap1-Nrf2-IN-9
CID 139582005
N-[(4-ethoxyphenyl)sulfonyl]-N-(4-methylphenyl)glycine
CID 802604
N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
CID 121414113
N-[(4-ethoxyphenyl)sulfonyl]-N-phenylglycine
CID 1120944
N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-methoxybenzenesulfonamide
CID 71623228
N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-yloxybenzenesulfonamide
CID 71623229
N-[[4-(diethylamino)phenyl]methyl]-4-methoxy-N-phenylbenzenesulfonamide
CID 71624180
2-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]-N-(4-methoxyphenyl)sulfonylanilino]acetic acid
CID 122184660
Ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetate
CID 122194810
methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-methoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate
CID 122196240

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-ethoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate?
The IUPAC name of methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-ethoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate (CID 122196241) is methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-ethoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate.
What is the SMILES notation for methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-ethoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate?
The canonical SMILES for methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-ethoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate is CCOc1ccc(S(=O)(=O)N(Cc2ccc(N(CC(=O)OC)S(C)(=O)=O)cc2)c2ccc(CN(Cc3ccccc3)S(C)(=O)=O)cc2)cc1.
What is the InChIKey of methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-ethoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate?
The InChIKey is YTCGRVBJVOVVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O9S3/c1-5-46-32-19-21-33(22-20-32)49(43,44)37(25-29-13-15-30(16-14-29)36(48(4,41)42)26-34(38)45-2)31-17-11-28(12-18-31)24-35(47(3,39)40)23-27-9-7-6-8-10-27/h6-22H,5,23-26H2,1-4H3.
What are the key properties of methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-ethoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate?
methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-ethoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate has a molecular weight of 729.90 g/mol, XLogP of 4.38, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-ethoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate is sourced from PubChem (CID 122196241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).