2-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide;dihydrochloride

C29H42Cl2FN5O4S3 — CID 169005983

IUPAC2-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide;dihydrochloride
SMILESCl.Cl.NS(=O)(=O)c1ccc(-n2nc(COCCCCCCCN(CCS)CC(=O)NCCS)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C29H40FN5O4S3.2ClH/c30-24-8-6-23(7-9-24)28-20-25(33-35(28)26-10-12-27(13-11-26)42(31,37)38)22-39-17-5-3-1-2-4-15-34(16-19-41)21-29(36)32-14-18-40;;/h6-13,20,40-41H,1-5,14-19,21-22H2,(H,32,36)(H2,31,37,38);2*1H
InChIKeyFIWWIKHYRJAYOP-UHFFFAOYSA-N
MW710.79 g/mol
LogP4.91
Rot. Bonds19

About 2-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide;dihydrochloride

2-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide;dihydrochloride (PubChem CID 169005983) has the molecular formula C29H42Cl2FN5O4S3 and a molecular weight of 710.79 g/mol. Its IUPAC name is 2-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide;dihydrochloride.

Molecular Properties

Compound Name2-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide;dihydrochloride
PubChem CID169005983
Molecular FormulaC29H42Cl2FN5O4S3
Molecular Weight710.79 g/mol
Exact Mass709.18
IUPAC Name2-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide;dihydrochloride
SMILESCl.Cl.NS(=O)(=O)c1ccc(-n2nc(COCCCCCCCN(CCS)CC(=O)NCCS)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C29H40FN5O4S3.2ClH/c30-24-8-6-23(7-9-24)28-20-25(33-35(28)26-10-12-27(13-11-26)42(31,37)38)22-39-17-5-3-1-2-4-15-34(16-19-41)21-29(36)32-14-18-40;;/h6-13,20,40-41H,1-5,14-19,21-22H2,(H,32,36)(H2,31,37,38);2*1H
InChIKeyFIWWIKHYRJAYOP-UHFFFAOYSA-N
XLogP4.91
TPSA119.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.79
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl]cyclopentanecarboxamide
CID 163249475
2-[2-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl-(2-sulfidoethyl)amino]ethylazanidyl]ethanethiolate;oxocopper
CID 171654901
tert-butyl N-[2-[5-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]pentyl-(2-tritylsulfanylethyl)amino]ethyl]-N-(2-tritylsulfanylethyl)carbamate
CID 163249411
3-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]propyl nitrate
CID 68818610
[2-[2-[2-[4-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]butoxy]ethyl-(2-tritylsulfanylethyl)amino]ethyl]-3,3-dimethyl-2-tritylsulfanylbutyl] carbamate
CID 169005979
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CID 10251337
2-[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]acetic acid
CID 12052546
2-[2-[4-[[5-(4-bromophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]anilino]-2-oxoethoxy]-N-butylacetamide
CID 130323433
2-[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]acetamide
CID 139817988
1-hydroxy-1-[[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methyl]urea
CID 87973346
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
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CID 118855485

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide;dihydrochloride?
The IUPAC name of 2-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide;dihydrochloride (CID 169005983) is 2-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide;dihydrochloride.
What is the SMILES notation for 2-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide;dihydrochloride?
The canonical SMILES for 2-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide;dihydrochloride is Cl.Cl.NS(=O)(=O)c1ccc(-n2nc(COCCCCCCCN(CCS)CC(=O)NCCS)cc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide;dihydrochloride?
The InChIKey is FIWWIKHYRJAYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN5O4S3.2ClH/c30-24-8-6-23(7-9-24)28-20-25(33-35(28)26-10-12-27(13-11-26)42(31,37)38)22-39-17-5-3-1-2-4-15-34(16-19-41)21-29(36)32-14-18-40;;/h6-13,20,40-41H,1-5,14-19,21-22H2,(H,32,36)(H2,31,37,38);2*1H.
What are the key properties of 2-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide;dihydrochloride?
2-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide;dihydrochloride has a molecular weight of 710.79 g/mol, XLogP of 4.91, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide;dihydrochloride is sourced from PubChem (CID 169005983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).