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

C36H43N3O9S3 — CID 122196243

IUPACmethyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-butoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate
SMILESCCCCOc1ccc(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/C36H43N3O9S3/c1-5-6-24-48-34-20-22-35(23-21-34)51(45,46)39(27-31-14-16-32(17-15-31)38(50(4,43)44)28-36(40)47-2)33-18-12-30(13-19-33)26-37(49(3,41)42)25-29-10-8-7-9-11-29/h7-23H,5-6,24-28H2,1-4H3
InChIKeyGIWSHKCVJOWTPM-UHFFFAOYSA-N
MW757.95 g/mol
LogP5.16
Rot. Bonds18

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

methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-butoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate (PubChem CID 122196243) has the molecular formula C36H43N3O9S3 and a molecular weight of 757.95 g/mol. Its IUPAC name is methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-butoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-butoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate
PubChem CID122196243
Molecular FormulaC36H43N3O9S3
Molecular Weight757.95 g/mol
Exact Mass757.22
IUPAC Namemethyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-butoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate
SMILESCCCCOc1ccc(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/C36H43N3O9S3/c1-5-6-24-48-34-20-22-35(23-21-34)51(45,46)39(27-31-14-16-32(17-15-31)38(50(4,43)44)28-36(40)47-2)33-18-12-30(13-19-33)26-37(49(3,41)42)25-29-10-8-7-9-11-29/h7-23H,5-6,24-28H2,1-4H3
InChIKeyGIWSHKCVJOWTPM-UHFFFAOYSA-N
XLogP5.16
TPSA147.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.95
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-butoxyphenyl)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-butoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate?
The IUPAC name of methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-butoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate (CID 122196243) is methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-butoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate.
What is the SMILES notation for methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-butoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate?
The canonical SMILES for methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-butoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate is CCCCOc1ccc(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-butoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate?
The InChIKey is GIWSHKCVJOWTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O9S3/c1-5-6-24-48-34-20-22-35(23-21-34)51(45,46)39(27-31-14-16-32(17-15-31)38(50(4,43)44)28-36(40)47-2)33-18-12-30(13-19-33)26-37(49(3,41)42)25-29-10-8-7-9-11-29/h7-23H,5-6,24-28H2,1-4H3.
What are the key properties of methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-butoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate?
methyl 2-[4-[[4-[[benzyl(methylsulfonyl)amino]methyl]-N-(4-butoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate has a molecular weight of 757.95 g/mol, XLogP of 5.16, 18 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-butoxyphenyl)sulfonylanilino]methyl]-N-methylsulfonylanilino]acetate is sourced from PubChem (CID 122196243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).