2-methylsulfonylsulfanylethyl 2-butoxy-4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoate;bis(4-nitrooxybutyl 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-[2-[4-(5-sulfanylidenedithiol-3-yl)phenyl]acetyl]oxybenzoate);[4-(3-sulfanylidenedithiol-4-yl)phenyl] 2-butoxy-4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoate;[4-(3-sulfanylidenedithiol-4-yl)phenyl] 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-pentanoyloxybenzoate

C149H139N17O36S19 — CID 160882564

About 2-methylsulfonylsulfanylethyl 2-butoxy-4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoate;bis(4-nitrooxybutyl 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-[2-[4-(5-sulfanylidenedithiol-3-yl)phenyl]acetyl]oxybenzoate);[4-(3-sulfanylidenedithiol-4-yl)phenyl] 2-butoxy-4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoate;[4-(3-sulfanylidenedithiol-4-yl)phenyl] 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-pentanoyloxybenzoate

2-methylsulfonylsulfanylethyl 2-butoxy-4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoate;bis(4-nitrooxybutyl 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-[2-[4-(5-sulfanylidenedithiol-3-yl)phenyl]acetyl]oxybenzoate);[4-(3-sulfanylidenedithiol-4-yl)phenyl] 2-butoxy-4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoate;[4-(3-sulfanylidenedithiol-4-yl)phenyl] 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-pentanoyloxybenzoate (PubChem CID 160882564) has the molecular formula C149H139N17O36S19 and a molecular weight of 3353.11 g/mol. Its IUPAC name is 2-methylsulfonylsulfanylethyl 2-butoxy-4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoate;bis(4-nitrooxybutyl 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-[2-[4-(5-sulfanylidenedithiol-3-yl)phenyl]acetyl]oxybenzoate);[4-(3-sulfanylidenedithiol-4-yl)phenyl] 2-butoxy-4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoate;[4-(3-sulfanylidenedithiol-4-yl)phenyl] 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-pentanoyloxybenzoate.

Molecular Properties

• Compound Name: 2-methylsulfonylsulfanylethyl 2-butoxy-4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoate;bis(4-nitrooxybutyl 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-[2-[4-(5-sulfanylidenedithiol-3-yl)phenyl]acetyl]oxybenzoate);[4-(3-sulfanylidenedithiol-4-yl)phenyl] 2-butoxy-4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoate;[4-(3-sulfanylidenedithiol-4-yl)phenyl] 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-pentanoyloxybenzoate
• PubChem CID: 160882564
• Molecular Formula: C149H139N17O36S19
• Molecular Weight: 3353.11 g/mol
• Exact Mass: 3349.43
• IUPAC Name: 2-methylsulfonylsulfanylethyl 2-butoxy-4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoate;bis(4-nitrooxybutyl 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-[2-[4-(5-sulfanylidenedithiol-3-yl)phenyl]acetyl]oxybenzoate);[4-(3-sulfanylidenedithiol-4-yl)phenyl] 2-butoxy-4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoate;[4-(3-sulfanylidenedithiol-4-yl)phenyl] 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-pentanoyloxybenzoate
• SMILES: CCCCC(=O)Oc1cc(-c2cc(C)nn2-c2ccc(S(N)(=O)=O)cc2)ccc1C(=O)Oc1ccc(-c2cssc2=S)cc1.CCCCOc1cc(-c2cc(C)nn2-c2ccc(S(N)(=O)=O)cc2)ccc1C(=O)OCCSS(C)(=O)=O.CCCCOc1cc(-c2cc(C)nn2-c2ccc(S(N)(=O)=O)cc2)ccc1C(=O)Oc1ccc(-c2cssc2=S)cc1.Cc1cc(-c2ccc(C(=O)OCCCCO[N+](=O)[O-])c(OC(=O)Cc3ccc(-c4cc(=S)ss4)cc3)c2)n(-c2ccc(S(N)(=O)=O)cc2)n1.Cc1cc(-c2ccc(C(=O)OCCCCO[N+](=O)[O-])c(OC(=O)Cc3ccc(-c4cc(=S)ss4)cc3)c2)n(-c2ccc(S(N)(=O)=O)cc2)n1
• InChI: InChI=1S/2C32H28N4O9S4.C31H27N3O6S4.C30H27N3O5S4.C24H29N3O7S3/c2*1-20-16-27(35(34-20)24-9-11-25(12-10-24)49(33,41)42)23-8-13-26(32(38)43-14-2-3-15-44-36(39)40)28(18-23)45-30(37)17-21-4-6-22(7-5-21)29-19-31(46)48-47-29;1-3-4-5-29(35)40-28-17-21(27-16-19(2)33-34(27)22-9-13-24(14-10-22)44(32,37)38)8-15-25(28)30(36)39-23-11-6-20(7-12-23)26-18-42-43-31(26)41;1-3-4-15-37-28-17-21(27-16-19(2)32-33(27)22-8-12-24(13-9-22)42(31,35)36)7-14-25(28)29(34)38-23-10-5-20(6-11-23)26-18-40-41-30(26)39;1-4-5-12-33-23-16-18(6-11-21(23)24(28)34-13-14-35-36(3,29)30)22-15-17(2)26-27(22)19-7-9-20(10-8-19)37(25,31)32/h2*4-13,16,18-19H,2-3,14-15,17H2,1H3,(H2,33,41,42);6-18H,3-5H2,1-2H3,(H2,32,37,38);5-14,16-18H,3-4,15H2,1-2H3,(H2,31,35,36);6-11,15-16H,4-5,12-14H2,1-3H3,(H2,25,31,32)
• InChIKey: SNFLKXXZHZITRS-UHFFFAOYSA-N
• XLogP: 30.88
• TPSA: 757.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 59
• Rotatable Bonds: 60
• Heavy Atoms: 221
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3353.11
LogP ≤ 5	30.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	59

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylsulfanylethyl 2-butoxy-4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoate;bis(4-nitrooxybutyl 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-[2-[4-(5-sulfanylidenedithiol-3-yl)phenyl]acetyl]oxybenzoate);[4-(3-sulfanylidenedithiol-4-yl)phenyl] 2-butoxy-4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoate;[4-(3-sulfanylidenedithiol-4-yl)phenyl] 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-pentanoyloxybenzoate?

The IUPAC name of 2-methylsulfonylsulfanylethyl 2-butoxy-4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoate;bis(4-nitrooxybutyl 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-[2-[4-(5-sulfanylidenedithiol-3-yl)phenyl]acetyl]oxybenzoate);[4-(3-sulfanylidenedithiol-4-yl)phenyl] 2-butoxy-4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoate;[4-(3-sulfanylidenedithiol-4-yl)phenyl] 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-pentanoyloxybenzoate (CID 160882564) is 2-methylsulfonylsulfanylethyl 2-butoxy-4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoate;bis(4-nitrooxybutyl 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-[2-[4-(5-sulfanylidenedithiol-3-yl)phenyl]acetyl]oxybenzoate);[4-(3-sulfanylidenedithiol-4-yl)phenyl] 2-butoxy-4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoate;[4-(3-sulfanylidenedithiol-4-yl)phenyl] 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-pentanoyloxybenzoate.

What is the SMILES notation for 2-methylsulfonylsulfanylethyl 2-butoxy-4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoate;bis(4-nitrooxybutyl 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-[2-[4-(5-sulfanylidenedithiol-3-yl)phenyl]acetyl]oxybenzoate);[4-(3-sulfanylidenedithiol-4-yl)phenyl] 2-butoxy-4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoate;[4-(3-sulfanylidenedithiol-4-yl)phenyl] 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-pentanoyloxybenzoate?

The canonical SMILES for 2-methylsulfonylsulfanylethyl 2-butoxy-4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoate;bis(4-nitrooxybutyl 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-[2-[4-(5-sulfanylidenedithiol-3-yl)phenyl]acetyl]oxybenzoate);[4-(3-sulfanylidenedithiol-4-yl)phenyl] 2-butoxy-4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoate;[4-(3-sulfanylidenedithiol-4-yl)phenyl] 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-pentanoyloxybenzoate is CCCCC(=O)Oc1cc(-c2cc(C)nn2-c2ccc(S(N)(=O)=O)cc2)ccc1C(=O)Oc1ccc(-c2cssc2=S)cc1.CCCCOc1cc(-c2cc(C)nn2-c2ccc(S(N)(=O)=O)cc2)ccc1C(=O)OCCSS(C)(=O)=O.CCCCOc1cc(-c2cc(C)nn2-c2ccc(S(N)(=O)=O)cc2)ccc1C(=O)Oc1ccc(-c2cssc2=S)cc1.Cc1cc(-c2ccc(C(=O)OCCCCO[N+](=O)[O-])c(OC(=O)Cc3ccc(-c4cc(=S)ss4)cc3)c2)n(-c2ccc(S(N)(=O)=O)cc2)n1.Cc1cc(-c2ccc(C(=O)OCCCCO[N+](=O)[O-])c(OC(=O)Cc3ccc(-c4cc(=S)ss4)cc3)c2)n(-c2ccc(S(N)(=O)=O)cc2)n1.

What is the InChIKey of 2-methylsulfonylsulfanylethyl 2-butoxy-4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoate;bis(4-nitrooxybutyl 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-[2-[4-(5-sulfanylidenedithiol-3-yl)phenyl]acetyl]oxybenzoate);[4-(3-sulfanylidenedithiol-4-yl)phenyl] 2-butoxy-4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoate;[4-(3-sulfanylidenedithiol-4-yl)phenyl] 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-pentanoyloxybenzoate?

The InChIKey is SNFLKXXZHZITRS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H28N4O9S4.C31H27N3O6S4.C30H27N3O5S4.C24H29N3O7S3/c2*1-20-16-27(35(34-20)24-9-11-25(12-10-24)49(33,41)42)23-8-13-26(32(38)43-14-2-3-15-44-36(39)40)28(18-23)45-30(37)17-21-4-6-22(7-5-21)29-19-31(46)48-47-29;1-3-4-5-29(35)40-28-17-21(27-16-19(2)33-34(27)22-9-13-24(14-10-22)44(32,37)38)8-15-25(28)30(36)39-23-11-6-20(7-12-23)26-18-42-43-31(26)41;1-3-4-15-37-28-17-21(27-16-19(2)32-33(27)22-8-12-24(13-9-22)42(31,35)36)7-14-25(28)29(34)38-23-10-5-20(6-11-23)26-18-40-41-30(26)39;1-4-5-12-33-23-16-18(6-11-21(23)24(28)34-13-14-35-36(3,29)30)22-15-17(2)26-27(22)19-7-9-20(10-8-19)37(25,31)32/h2*4-13,16,18-19H,2-3,14-15,17H2,1H3,(H2,33,41,42);6-18H,3-5H2,1-2H3,(H2,32,37,38);5-14,16-18H,3-4,15H2,1-2H3,(H2,31,35,36);6-11,15-16H,4-5,12-14H2,1-3H3,(H2,25,31,32).

What are the key properties of 2-methylsulfonylsulfanylethyl 2-butoxy-4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoate;bis(4-nitrooxybutyl 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-[2-[4-(5-sulfanylidenedithiol-3-yl)phenyl]acetyl]oxybenzoate);[4-(3-sulfanylidenedithiol-4-yl)phenyl] 2-butoxy-4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoate;[4-(3-sulfanylidenedithiol-4-yl)phenyl] 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-pentanoyloxybenzoate?

2-methylsulfonylsulfanylethyl 2-butoxy-4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoate;bis(4-nitrooxybutyl 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-[2-[4-(5-sulfanylidenedithiol-3-yl)phenyl]acetyl]oxybenzoate);[4-(3-sulfanylidenedithiol-4-yl)phenyl] 2-butoxy-4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoate;[4-(3-sulfanylidenedithiol-4-yl)phenyl] 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-pentanoyloxybenzoate has a molecular weight of 3353.11 g/mol, XLogP of 30.88, 60 rotatable bonds, 5 hydrogen bond donors, and 59 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfonylsulfanylethyl 2-butoxy-4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoate;bis(4-nitrooxybutyl 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-[2-[4-(5-sulfanylidenedithiol-3-yl)phenyl]acetyl]oxybenzoate);[4-(3-sulfanylidenedithiol-4-yl)phenyl] 2-butoxy-4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]benzoate;[4-(3-sulfanylidenedithiol-4-yl)phenyl] 4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-2-pentanoyloxybenzoate is sourced from PubChem (CID 160882564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).