S-[2-[[2-[[2-[[2-[6-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]hexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate

C33H42N8O8S2 — CID 118604686

IUPACS-[2-[[2-[[2-[[2-[6-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]hexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCCCCCNC(=O)c1cc(-c2ccc(C)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C33H42N8O8S2/c1-22-7-9-24(10-8-22)28-17-27(40-41(28)25-11-13-26(14-12-25)51(34,48)49)33(47)36-16-6-4-3-5-15-35-29(43)18-37-30(44)19-38-31(45)20-39-32(46)21-50-23(2)42/h7-14,17H,3-6,15-16,18-21H2,1-2H3,(H,35,43)(H,36,47)(H,37,44)(H,38,45)(H,39,46)(H2,34,48,49)
InChIKeyVOMMZROLLHKWBS-UHFFFAOYSA-N
MW742.88 g/mol
LogP0.53
Rot. Bonds19

About S-[2-[[2-[[2-[[2-[6-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]hexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate

S-[2-[[2-[[2-[[2-[6-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]hexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate (PubChem CID 118604686) has the molecular formula C33H42N8O8S2 and a molecular weight of 742.88 g/mol. Its IUPAC name is S-[2-[[2-[[2-[[2-[6-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]hexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[[2-[[2-[[2-[6-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]hexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate
PubChem CID118604686
Molecular FormulaC33H42N8O8S2
Molecular Weight742.88 g/mol
Exact Mass742.26
IUPAC NameS-[2-[[2-[[2-[[2-[6-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]hexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate
SMILESCC(=O)SCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCCCCCNC(=O)c1cc(-c2ccc(C)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C33H42N8O8S2/c1-22-7-9-24(10-8-22)28-17-27(40-41(28)25-11-13-26(14-12-25)51(34,48)49)33(47)36-16-6-4-3-5-15-35-29(43)18-37-30(44)19-38-31(45)20-39-32(46)21-50-23(2)42/h7-14,17H,3-6,15-16,18-21H2,1-2H3,(H,35,43)(H,36,47)(H,37,44)(H,38,45)(H,39,46)(H2,34,48,49)
InChIKeyVOMMZROLLHKWBS-UHFFFAOYSA-N
XLogP0.53
TPSA240.55 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.88
LogP ≤ 50.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze S-[2-[[2-[[2-[[2-[6-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]hexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate with MolForge

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Related Compounds

4-[5-methyl-2-(4-sulfamoylphenyl)pyrazol-3-yl]-N-[10-[[2-[[2-[3-[(2-sulfanylacetyl)amino]prop-1-en-2-ylamino]acetyl]amino]acetyl]amino]decyl]benzamide
CID 163638778
sodium;N-(10-aminodecyl)-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide;4-(aminomethyl)benzenesulfonamide;(2,5-dioxopyrrolidin-1-yl) 2-[[2-[[2-[(2-acetylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetate;hydron;methane;methyl 4-hydroxy-4-(4-methylphenyl)-2-oxobut-3-enoate;4-[3-methyl-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide;methyl 5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate;5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylic acid;hydroxide
CID 160860846
2-[[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]acetic acid
CID 10003065
5-(4-methoxyphenyl)-N-methyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
CID 22315479
N-tert-butyl-5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
CID 22315560
6-[[2-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methylamino]acetyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
CID 59309379
ethyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate;methyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 158834534
2-[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid
CID 69435721
5-(4-chlorophenyl)-N-pyrrolidin-1-yl-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
CID 139726206
4-[1-(4-methoxyphenyl)-3-propanoylpyrazol-5-yl]benzenesulfonamide
CID 162670996
2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 24537163
ethyl (E)-3-[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]prop-2-enoate
CID 67976021

Frequently Asked Questions

What is the IUPAC name of S-[2-[[2-[[2-[[2-[6-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]hexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[[2-[[2-[[2-[6-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]hexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate (CID 118604686) is S-[2-[[2-[[2-[[2-[6-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]hexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[[2-[[2-[[2-[6-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]hexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[[2-[[2-[[2-[6-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]hexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate is CC(=O)SCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCCCCCNC(=O)c1cc(-c2ccc(C)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of S-[2-[[2-[[2-[[2-[6-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]hexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate?
The InChIKey is VOMMZROLLHKWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N8O8S2/c1-22-7-9-24(10-8-22)28-17-27(40-41(28)25-11-13-26(14-12-25)51(34,48)49)33(47)36-16-6-4-3-5-15-35-29(43)18-37-30(44)19-38-31(45)20-39-32(46)21-50-23(2)42/h7-14,17H,3-6,15-16,18-21H2,1-2H3,(H,35,43)(H,36,47)(H,37,44)(H,38,45)(H,39,46)(H2,34,48,49).
What are the key properties of S-[2-[[2-[[2-[[2-[6-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]hexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate?
S-[2-[[2-[[2-[[2-[6-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]hexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate has a molecular weight of 742.88 g/mol, XLogP of 0.53, 19 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[2-[[2-[[2-[6-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]hexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 118604686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).