[2-(butylcarbamoylamino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate

C18H28N4O7S — CID 55425029

IUPAC[2-(butylcarbamoylamino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
SMILESCCCCNC(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1NCCO
InChIInChI=1S/C18H28N4O7S/c1-4-5-8-20-18(26)21-16(24)12-29-17(25)14-11-13(30(27,28)22(2)3)6-7-15(14)19-9-10-23/h6-7,11,19,23H,4-5,8-10,12H2,1-3H3,(H2,20,21,24,26)
InChIKeyBMPBJEISHSDOPG-UHFFFAOYSA-N
MW444.51 g/mol
LogP0.12
Rot. Bonds11

About [2-(butylcarbamoylamino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate

[2-(butylcarbamoylamino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate (PubChem CID 55425029) has the molecular formula C18H28N4O7S and a molecular weight of 444.51 g/mol. Its IUPAC name is [2-(butylcarbamoylamino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate.

Molecular Properties

Compound Name[2-(butylcarbamoylamino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
PubChem CID55425029
Molecular FormulaC18H28N4O7S
Molecular Weight444.51 g/mol
Exact Mass444.17
IUPAC Name[2-(butylcarbamoylamino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
SMILESCCCCNC(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1NCCO
InChIInChI=1S/C18H28N4O7S/c1-4-5-8-20-18(26)21-16(24)12-29-17(25)14-11-13(30(27,28)22(2)3)6-7-15(14)19-9-10-23/h6-7,11,19,23H,4-5,8-10,12H2,1-3H3,(H2,20,21,24,26)
InChIKeyBMPBJEISHSDOPG-UHFFFAOYSA-N
XLogP0.12
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[5-(dimethylsulfamoyl)furan-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 55730450
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878775
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878774
(4-aminoquinazolin-2-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 55453529
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 18075378
[2-oxo-2-(propylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7983287
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2524372
[2-(butylcarbamoylamino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 8951883
[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 30166471
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 30166145
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 55450272
(2-benzamido-2-oxoethyl) 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523778

Frequently Asked Questions

What is the IUPAC name of [2-(butylcarbamoylamino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate?
The IUPAC name of [2-(butylcarbamoylamino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate (CID 55425029) is [2-(butylcarbamoylamino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate.
What is the SMILES notation for [2-(butylcarbamoylamino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate?
The canonical SMILES for [2-(butylcarbamoylamino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate is CCCCNC(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1NCCO.
What is the InChIKey of [2-(butylcarbamoylamino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate?
The InChIKey is BMPBJEISHSDOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O7S/c1-4-5-8-20-18(26)21-16(24)12-29-17(25)14-11-13(30(27,28)22(2)3)6-7-15(14)19-9-10-23/h6-7,11,19,23H,4-5,8-10,12H2,1-3H3,(H2,20,21,24,26).
What are the key properties of [2-(butylcarbamoylamino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate?
[2-(butylcarbamoylamino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate has a molecular weight of 444.51 g/mol, XLogP of 0.12, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylcarbamoylamino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate is sourced from PubChem (CID 55425029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).