tert-butyl 7-[[4-(pyridin-2-ylmethylsulfamoyl)benzoyl]amino]heptanoate

C24H33N3O5S — CID 170959729

IUPACtert-butyl 7-[[4-(pyridin-2-ylmethylsulfamoyl)benzoyl]amino]heptanoate
SMILESCC(C)(C)OC(=O)CCCCCCNC(=O)c1ccc(S(=O)(=O)NCc2ccccn2)cc1
InChIInChI=1S/C24H33N3O5S/c1-24(2,3)32-22(28)11-6-4-5-8-17-26-23(29)19-12-14-21(15-13-19)33(30,31)27-18-20-10-7-9-16-25-20/h7,9-10,12-16,27H,4-6,8,11,17-18H2,1-3H3,(H,26,29)
InChIKeyLXPDNMACRHPKME-UHFFFAOYSA-N
MW475.61 g/mol
LogP3.58
Rot. Bonds12

About tert-butyl 7-[[4-(pyridin-2-ylmethylsulfamoyl)benzoyl]amino]heptanoate

tert-butyl 7-[[4-(pyridin-2-ylmethylsulfamoyl)benzoyl]amino]heptanoate (PubChem CID 170959729) has the molecular formula C24H33N3O5S and a molecular weight of 475.61 g/mol. Its IUPAC name is tert-butyl 7-[[4-(pyridin-2-ylmethylsulfamoyl)benzoyl]amino]heptanoate.

Molecular Properties

Compound Nametert-butyl 7-[[4-(pyridin-2-ylmethylsulfamoyl)benzoyl]amino]heptanoate
PubChem CID170959729
Molecular FormulaC24H33N3O5S
Molecular Weight475.61 g/mol
Exact Mass475.21
IUPAC Nametert-butyl 7-[[4-(pyridin-2-ylmethylsulfamoyl)benzoyl]amino]heptanoate
SMILESCC(C)(C)OC(=O)CCCCCCNC(=O)c1ccc(S(=O)(=O)NCc2ccccn2)cc1
InChIInChI=1S/C24H33N3O5S/c1-24(2,3)32-22(28)11-6-4-5-8-17-26-23(29)19-12-14-21(15-13-19)33(30,31)27-18-20-10-7-9-16-25-20/h7,9-10,12-16,27H,4-6,8,11,17-18H2,1-3H3,(H,26,29)
InChIKeyLXPDNMACRHPKME-UHFFFAOYSA-N
XLogP3.58
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(pyridin-2-ylmethylsulfamoyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 40665030
4-[(2-fluorophenyl)methylsulfamoyl]-N-(pyridin-2-ylmethyl)benzamide
CID 109060757
4-(tert-butylsulfamoyl)-N-(2-pyridin-2-ylethyl)benzamide
CID 31528348
tert-butyl 7-[[4-(pent-4-ynoylsulfamoyl)benzoyl]amino]heptanoate;pent-4-ynoic acid
CID 174212613
N-[2-(cyclohexen-1-yl)ethyl]-4-(pyridin-2-ylmethylsulfamoyl)benzamide
CID 109059644
tert-butyl N-[6-(pyridin-2-ylmethylamino)hexyl]carbamate
CID 58185123
N-(4-methylphenyl)-4-(pyridin-2-ylmethylsulfamoyl)benzamide
CID 109060879
tert-butyl 7-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111826193
4-[[(4-fluorophenyl)sulfonylamino]methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 5073703
tert-butyl N-[4-(pyridin-2-ylmethylamino)butyl]carbamate
CID 142416682
tert-butyl 4-[(4-tert-butylphenyl)sulfonylamino]butanoate
CID 4988429
6-[[4-(tert-butylsulfamoyl)benzoyl]amino]hexanoic acid
CID 119219755

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[4-(pyridin-2-ylmethylsulfamoyl)benzoyl]amino]heptanoate?
The IUPAC name of tert-butyl 7-[[4-(pyridin-2-ylmethylsulfamoyl)benzoyl]amino]heptanoate (CID 170959729) is tert-butyl 7-[[4-(pyridin-2-ylmethylsulfamoyl)benzoyl]amino]heptanoate.
What is the SMILES notation for tert-butyl 7-[[4-(pyridin-2-ylmethylsulfamoyl)benzoyl]amino]heptanoate?
The canonical SMILES for tert-butyl 7-[[4-(pyridin-2-ylmethylsulfamoyl)benzoyl]amino]heptanoate is CC(C)(C)OC(=O)CCCCCCNC(=O)c1ccc(S(=O)(=O)NCc2ccccn2)cc1.
What is the InChIKey of tert-butyl 7-[[4-(pyridin-2-ylmethylsulfamoyl)benzoyl]amino]heptanoate?
The InChIKey is LXPDNMACRHPKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O5S/c1-24(2,3)32-22(28)11-6-4-5-8-17-26-23(29)19-12-14-21(15-13-19)33(30,31)27-18-20-10-7-9-16-25-20/h7,9-10,12-16,27H,4-6,8,11,17-18H2,1-3H3,(H,26,29).
What are the key properties of tert-butyl 7-[[4-(pyridin-2-ylmethylsulfamoyl)benzoyl]amino]heptanoate?
tert-butyl 7-[[4-(pyridin-2-ylmethylsulfamoyl)benzoyl]amino]heptanoate has a molecular weight of 475.61 g/mol, XLogP of 3.58, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[4-(pyridin-2-ylmethylsulfamoyl)benzoyl]amino]heptanoate is sourced from PubChem (CID 170959729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).