3,4-diamino-N-[5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]benzamide

C22H38N4O5S — CID 54170333

IUPAC3,4-diamino-N-[5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]benzamide
SMILESCCCCNS(=O)(=O)CC(O)C(O)C(CC1CCCCC1)NC(=O)c1ccc(N)c(N)c1
InChIInChI=1S/C22H38N4O5S/c1-2-3-11-25-32(30,31)14-20(27)21(28)19(12-15-7-5-4-6-8-15)26-22(29)16-9-10-17(23)18(24)13-16/h9-10,13,15,19-21,25,27-28H,2-8,11-12,14,23-24H2,1H3,(H,26,29)
InChIKeyOUOJXUBGACKNAD-UHFFFAOYSA-N
MW470.64 g/mol
LogP1.36
Rot. Bonds12

About 3,4-diamino-N-[5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]benzamide

3,4-diamino-N-[5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]benzamide (PubChem CID 54170333) has the molecular formula C22H38N4O5S and a molecular weight of 470.64 g/mol. Its IUPAC name is 3,4-diamino-N-[5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]benzamide.

Molecular Properties

Compound Name3,4-diamino-N-[5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]benzamide
PubChem CID54170333
Molecular FormulaC22H38N4O5S
Molecular Weight470.64 g/mol
Exact Mass470.26
IUPAC Name3,4-diamino-N-[5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]benzamide
SMILESCCCCNS(=O)(=O)CC(O)C(O)C(CC1CCCCC1)NC(=O)c1ccc(N)c(N)c1
InChIInChI=1S/C22H38N4O5S/c1-2-3-11-25-32(30,31)14-20(27)21(28)19(12-15-7-5-4-6-8-15)26-22(29)16-9-10-17(23)18(24)13-16/h9-10,13,15,19-21,25,27-28H,2-8,11-12,14,23-24H2,1H3,(H,26,29)
InChIKeyOUOJXUBGACKNAD-UHFFFAOYSA-N
XLogP1.36
TPSA167.77 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 51.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-N-[5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]benzamide?
The IUPAC name of 3,4-diamino-N-[5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]benzamide (CID 54170333) is 3,4-diamino-N-[5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]benzamide.
What is the SMILES notation for 3,4-diamino-N-[5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]benzamide?
The canonical SMILES for 3,4-diamino-N-[5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]benzamide is CCCCNS(=O)(=O)CC(O)C(O)C(CC1CCCCC1)NC(=O)c1ccc(N)c(N)c1.
What is the InChIKey of 3,4-diamino-N-[5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]benzamide?
The InChIKey is OUOJXUBGACKNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O5S/c1-2-3-11-25-32(30,31)14-20(27)21(28)19(12-15-7-5-4-6-8-15)26-22(29)16-9-10-17(23)18(24)13-16/h9-10,13,15,19-21,25,27-28H,2-8,11-12,14,23-24H2,1H3,(H,26,29).
What are the key properties of 3,4-diamino-N-[5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]benzamide?
3,4-diamino-N-[5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]benzamide has a molecular weight of 470.64 g/mol, XLogP of 1.36, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-N-[5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]benzamide is sourced from PubChem (CID 54170333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).