[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate

C19H20N4O8S — CID 16796569

IUPAC[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate
SMILESCC(C)C(OC(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC(N)=O
InChIInChI=1S/C19H20N4O8S/c1-11(2)16(17(24)21-19(20)26)31-18(25)14-8-3-4-9-15(14)22-32(29,30)13-7-5-6-12(10-13)23(27)28/h3-11,16,22H,1-2H3,(H3,20,21,24,26)
InChIKeyRWSMCIMIJKGKEB-UHFFFAOYSA-N
MW464.46 g/mol
LogP1.77
Rot. Bonds8

About [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate

[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate (PubChem CID 16796569) has the molecular formula C19H20N4O8S and a molecular weight of 464.46 g/mol. Its IUPAC name is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate
PubChem CID16796569
Molecular FormulaC19H20N4O8S
Molecular Weight464.46 g/mol
Exact Mass464.10
IUPAC Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate
SMILESCC(C)C(OC(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC(N)=O
InChIInChI=1S/C19H20N4O8S/c1-11(2)16(17(24)21-19(20)26)31-18(25)14-8-3-4-9-15(14)22-32(29,30)13-7-5-6-12(10-13)23(27)28/h3-11,16,22H,1-2H3,(H3,20,21,24,26)
InChIKeyRWSMCIMIJKGKEB-UHFFFAOYSA-N
XLogP1.77
TPSA187.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 16797488
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 40938318
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(methanesulfonamido)benzoate
CID 7740648
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 4831122
(4-nitrophenyl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 16595511
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 42983014
2-[(3-nitrophenyl)sulfonylamino]-N-(1-phenylethyl)benzamide
CID 2968335
2-[(3-nitrophenyl)sulfonylamino]-N-propylbenzamide
CID 2966829
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 55443815
N,N-bis(2-methoxyethyl)-2-[(3-nitrophenyl)sulfonylamino]benzamide
CID 55531044
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-[(2-bromo-5-methylphenyl)sulfamoyl]-2-chlorobenzoate
CID 98393705
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 34137926

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate?
The IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate (CID 16796569) is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate?
The canonical SMILES for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate is CC(C)C(OC(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC(N)=O.
What is the InChIKey of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate?
The InChIKey is RWSMCIMIJKGKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O8S/c1-11(2)16(17(24)21-19(20)26)31-18(25)14-8-3-4-9-15(14)22-32(29,30)13-7-5-6-12(10-13)23(27)28/h3-11,16,22H,1-2H3,(H3,20,21,24,26).
What are the key properties of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate?
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate has a molecular weight of 464.46 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 16796569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).