methyl 3-[4-[5-[4-(3-methoxy-3-oxopropyl)-N-(4-methylphenyl)sulfonylanilino]pentyl-(4-methylphenyl)sulfonylamino]phenyl]propanoate

C39H46N2O8S2 — CID 10485120

IUPACmethyl 3-[4-[5-[4-(3-methoxy-3-oxopropyl)-N-(4-methylphenyl)sulfonylanilino]pentyl-(4-methylphenyl)sulfonylamino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(CCCCCN(c2ccc(CCC(=O)OC)cc2)S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C39H46N2O8S2/c1-30-8-22-36(23-9-30)50(44,45)40(34-18-12-32(13-19-34)16-26-38(42)48-3)28-6-5-7-29-41(51(46,47)37-24-10-31(2)11-25-37)35-20-14-33(15-21-35)17-27-39(43)49-4/h8-15,18-25H,5-7,16-17,26-29H2,1-4H3
InChIKeyURZZAZSEKCTPHH-UHFFFAOYSA-N
MW734.94 g/mol
LogP6.78
Rot. Bonds18

About methyl 3-[4-[5-[4-(3-methoxy-3-oxopropyl)-N-(4-methylphenyl)sulfonylanilino]pentyl-(4-methylphenyl)sulfonylamino]phenyl]propanoate

methyl 3-[4-[5-[4-(3-methoxy-3-oxopropyl)-N-(4-methylphenyl)sulfonylanilino]pentyl-(4-methylphenyl)sulfonylamino]phenyl]propanoate (PubChem CID 10485120) has the molecular formula C39H46N2O8S2 and a molecular weight of 734.94 g/mol. Its IUPAC name is methyl 3-[4-[5-[4-(3-methoxy-3-oxopropyl)-N-(4-methylphenyl)sulfonylanilino]pentyl-(4-methylphenyl)sulfonylamino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[5-[4-(3-methoxy-3-oxopropyl)-N-(4-methylphenyl)sulfonylanilino]pentyl-(4-methylphenyl)sulfonylamino]phenyl]propanoate
PubChem CID10485120
Molecular FormulaC39H46N2O8S2
Molecular Weight734.94 g/mol
Exact Mass734.27
IUPAC Namemethyl 3-[4-[5-[4-(3-methoxy-3-oxopropyl)-N-(4-methylphenyl)sulfonylanilino]pentyl-(4-methylphenyl)sulfonylamino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(CCCCCN(c2ccc(CCC(=O)OC)cc2)S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C39H46N2O8S2/c1-30-8-22-36(23-9-30)50(44,45)40(34-18-12-32(13-19-34)16-26-38(42)48-3)28-6-5-7-29-41(51(46,47)37-24-10-31(2)11-25-37)35-20-14-33(15-21-35)17-27-39(43)49-4/h8-15,18-25H,5-7,16-17,26-29H2,1-4H3
InChIKeyURZZAZSEKCTPHH-UHFFFAOYSA-N
XLogP6.78
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.94
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propanoate
CID 91743844
N-(4-bromobutyl)-N-[4-[[4-[4-bromobutyl-(4-methylphenyl)sulfonylamino]phenyl]methyl]phenyl]-4-methylbenzenesulfonamide
CID 13498446
methyl 2-(N-(4-bromophenyl)sulfonyl-4-methylanilino)acetate
CID 50889812
N-[(3,4-dimethoxyphenyl)methyl]-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide
CID 2548359
4-(4-bromo-N-(4-methylphenyl)sulfonylanilino)butanoic acid
CID 50890687
N-[[3-(methoxymethyl)phenyl]methyl]-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide
CID 60555824
N-(4-butylphenyl)-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 126270925
methyl 3-(N-(4-methylphenyl)sulfonyl-2-methylsulfanylanilino)propanoate
CID 165344616
N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 42841619
methyl 3-[ethyl-(4-propylphenyl)sulfonylamino]propanoate
CID 61009529
N-[4-[(4-methylphenyl)-[(4-methylphenyl)methyl]sulfamoyl]phenyl]acetamide
CID 46022239
methyl 3-[4-[benzoyl-(4-chlorophenyl)sulfamoyl]phenyl]propanoate
CID 67440953

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[5-[4-(3-methoxy-3-oxopropyl)-N-(4-methylphenyl)sulfonylanilino]pentyl-(4-methylphenyl)sulfonylamino]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[5-[4-(3-methoxy-3-oxopropyl)-N-(4-methylphenyl)sulfonylanilino]pentyl-(4-methylphenyl)sulfonylamino]phenyl]propanoate (CID 10485120) is methyl 3-[4-[5-[4-(3-methoxy-3-oxopropyl)-N-(4-methylphenyl)sulfonylanilino]pentyl-(4-methylphenyl)sulfonylamino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[5-[4-(3-methoxy-3-oxopropyl)-N-(4-methylphenyl)sulfonylanilino]pentyl-(4-methylphenyl)sulfonylamino]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[5-[4-(3-methoxy-3-oxopropyl)-N-(4-methylphenyl)sulfonylanilino]pentyl-(4-methylphenyl)sulfonylamino]phenyl]propanoate is COC(=O)CCc1ccc(N(CCCCCN(c2ccc(CCC(=O)OC)cc2)S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 3-[4-[5-[4-(3-methoxy-3-oxopropyl)-N-(4-methylphenyl)sulfonylanilino]pentyl-(4-methylphenyl)sulfonylamino]phenyl]propanoate?
The InChIKey is URZZAZSEKCTPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N2O8S2/c1-30-8-22-36(23-9-30)50(44,45)40(34-18-12-32(13-19-34)16-26-38(42)48-3)28-6-5-7-29-41(51(46,47)37-24-10-31(2)11-25-37)35-20-14-33(15-21-35)17-27-39(43)49-4/h8-15,18-25H,5-7,16-17,26-29H2,1-4H3.
What are the key properties of methyl 3-[4-[5-[4-(3-methoxy-3-oxopropyl)-N-(4-methylphenyl)sulfonylanilino]pentyl-(4-methylphenyl)sulfonylamino]phenyl]propanoate?
methyl 3-[4-[5-[4-(3-methoxy-3-oxopropyl)-N-(4-methylphenyl)sulfonylanilino]pentyl-(4-methylphenyl)sulfonylamino]phenyl]propanoate has a molecular weight of 734.94 g/mol, XLogP of 6.78, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[5-[4-(3-methoxy-3-oxopropyl)-N-(4-methylphenyl)sulfonylanilino]pentyl-(4-methylphenyl)sulfonylamino]phenyl]propanoate is sourced from PubChem (CID 10485120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).