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

C33H37N3O9S3 — CID 122196240

IUPACmethyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-methoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate
SMILESCOC(=O)CN(c1ccc(CN(c2ccc(CN(Cc3ccccc3)S(C)(=O)=O)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1)S(C)(=O)=O
InChIInChI=1S/C33H37N3O9S3/c1-44-31-18-20-32(21-19-31)48(42,43)36(24-28-12-14-29(15-13-28)35(47(4,40)41)25-33(37)45-2)30-16-10-27(11-17-30)23-34(46(3,38)39)22-26-8-6-5-7-9-26/h5-21H,22-25H2,1-4H3
InChIKeyVDOIGJUOBXFQGH-UHFFFAOYSA-N
MW715.87 g/mol
LogP3.99
Rot. Bonds15

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

methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-methoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate (PubChem CID 122196240) has the molecular formula C33H37N3O9S3 and a molecular weight of 715.87 g/mol. Its IUPAC name is methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-methoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-methoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate
PubChem CID122196240
Molecular FormulaC33H37N3O9S3
Molecular Weight715.87 g/mol
Exact Mass715.17
IUPAC Namemethyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-methoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate
SMILESCOC(=O)CN(c1ccc(CN(c2ccc(CN(Cc3ccccc3)S(C)(=O)=O)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1)S(C)(=O)=O
InChIInChI=1S/C33H37N3O9S3/c1-44-31-18-20-32(21-19-31)48(42,43)36(24-28-12-14-29(15-13-28)35(47(4,40)41)25-33(37)45-2)30-16-10-27(11-17-30)23-34(46(3,38)39)22-26-8-6-5-7-9-26/h5-21H,22-25H2,1-4H3
InChIKeyVDOIGJUOBXFQGH-UHFFFAOYSA-N
XLogP3.99
TPSA147.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.87
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-[[4-[Carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 73330369
N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl]amino}naphthalen-1-yl)glycine
CID 77461035
N-(4-(Diethylamino)benzyl)-4-methoxy-N-(p-tolyl)benzenesulfonamide
CID 71584280
Keap1-Nrf2-IN-9
CID 139582005
N-[(4-ethoxyphenyl)sulfonyl]-N-(4-methylphenyl)glycine
CID 802604
2-[(4-Methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]acetic acid
CID 139559795
N,N-diethyl-2-(4-methoxy-N-p-tolylphenylsulfonamido)acetamide
CID 15993497
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
N-cyclohexyl-N-[[4-(diethylamino)phenyl]methyl]-4-methoxybenzenesulfonamide
CID 71624303
4-methoxy-N-phenyl-N-[(4-piperidin-1-ylphenyl)methyl]benzenesulfonamide
CID 71624543

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-methoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate?
The IUPAC name of methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-methoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate (CID 122196240) is methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-methoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate.
What is the SMILES notation for methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-methoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate?
The canonical SMILES for methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-methoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate is COC(=O)CN(c1ccc(CN(c2ccc(CN(Cc3ccccc3)S(C)(=O)=O)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1)S(C)(=O)=O.
What is the InChIKey of methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-methoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate?
The InChIKey is VDOIGJUOBXFQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O9S3/c1-44-31-18-20-32(21-19-31)48(42,43)36(24-28-12-14-29(15-13-28)35(47(4,40)41)25-33(37)45-2)30-16-10-27(11-17-30)23-34(46(3,38)39)22-26-8-6-5-7-9-26/h5-21H,22-25H2,1-4H3.
What are the key properties of methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-methoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate?
methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-methoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate has a molecular weight of 715.87 g/mol, XLogP of 3.99, 15 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-methoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate is sourced from PubChem (CID 122196240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).