[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate

C17H25N3O6S — CID 55423707

IUPAC[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate
SMILESCc1cc(C(=O)OC(C)C(=O)NC(=O)NC(C)(C)C)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C17H25N3O6S/c1-9-7-12(8-13(10(9)2)27(18,24)25)15(22)26-11(3)14(21)19-16(23)20-17(4,5)6/h7-8,11H,1-6H3,(H2,18,24,25)(H2,19,20,21,23)
InChIKeyKHWICVXIZZPVIG-UHFFFAOYSA-N
MW399.47 g/mol
LogP1.12
Rot. Bonds4

About [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate

[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate (PubChem CID 55423707) has the molecular formula C17H25N3O6S and a molecular weight of 399.47 g/mol. Its IUPAC name is [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate
PubChem CID55423707
Molecular FormulaC17H25N3O6S
Molecular Weight399.47 g/mol
Exact Mass399.15
IUPAC Name[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate
SMILESCc1cc(C(=O)OC(C)C(=O)NC(=O)NC(C)(C)C)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C17H25N3O6S/c1-9-7-12(8-13(10(9)2)27(18,24)25)15(22)26-11(3)14(21)19-16(23)20-17(4,5)6/h7-8,11H,1-6H3,(H2,18,24,25)(H2,19,20,21,23)
InChIKeyKHWICVXIZZPVIG-UHFFFAOYSA-N
XLogP1.12
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 43014286
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate
CID 46812265
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate
CID 9298171
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate
CID 46812277
N-tert-butyl-3,4-dimethyl-5-sulfamoylbenzamide
CID 60656146
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate
CID 46812224
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate
CID 55367214
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 46622969
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 41197894
[1-(tert-butylamino)-1-oxopropan-2-yl] 5-sulfamoylthiophene-3-carboxylate
CID 18102735
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728350
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 8733961

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate?
The IUPAC name of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate (CID 55423707) is [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate.
What is the SMILES notation for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate?
The canonical SMILES for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate is Cc1cc(C(=O)OC(C)C(=O)NC(=O)NC(C)(C)C)cc(S(N)(=O)=O)c1C.
What is the InChIKey of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate?
The InChIKey is KHWICVXIZZPVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O6S/c1-9-7-12(8-13(10(9)2)27(18,24)25)15(22)26-11(3)14(21)19-16(23)20-17(4,5)6/h7-8,11H,1-6H3,(H2,18,24,25)(H2,19,20,21,23).
What are the key properties of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate?
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate has a molecular weight of 399.47 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethyl-5-sulfamoylbenzoate is sourced from PubChem (CID 55423707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).