2-[(3-amino-2-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide

C11H16N4O5S — CID 115993428

IUPAC2-[(3-amino-2-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CNS(=O)(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O5S/c1-7(2)14-10(16)6-13-21(19,20)9-5-3-4-8(12)11(9)15(17)18/h3-5,7,13H,6,12H2,1-2H3,(H,14,16)
InChIKeyOKPWOONHORQRHX-UHFFFAOYSA-N
MW316.34 g/mol
LogP-0.02
Rot. Bonds6

About 2-[(3-amino-2-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide

2-[(3-amino-2-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide (PubChem CID 115993428) has the molecular formula C11H16N4O5S and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-[(3-amino-2-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(3-amino-2-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
PubChem CID115993428
Molecular FormulaC11H16N4O5S
Molecular Weight316.34 g/mol
Exact Mass316.08
IUPAC Name2-[(3-amino-2-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CNS(=O)(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O5S/c1-7(2)14-10(16)6-13-21(19,20)9-5-3-4-8(12)11(9)15(17)18/h3-5,7,13H,6,12H2,1-2H3,(H,14,16)
InChIKeyOKPWOONHORQRHX-UHFFFAOYSA-N
XLogP-0.02
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-amino-2-nitroanilino)-N-propan-2-ylacetamide
CID 80792422
3-amino-N-(2,2-dimethylpropyl)-2-nitrobenzenesulfonamide
CID 112675326
3-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 115993613
3-amino-2-nitro-N-pentan-3-ylbenzenesulfonamide
CID 112675281
3-amino-N-(cyclopentylmethyl)-2-nitrobenzenesulfonamide
CID 115993381
2-[(2-amino-3-pyridinyl)sulfonylamino]-N-propan-2-ylacetamide
CID 62146480
3-amino-N-(1-methoxypropan-2-yl)-2-nitrobenzenesulfonamide
CID 112675246
3-amino-N-(3-methoxypropyl)-2-nitrobenzenesulfonamide
CID 112675302
3-amino-N-(2-ethoxyethyl)-2-nitrobenzenesulfonamide
CID 112675241
3-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 115993592
3-amino-N-(2-cyclopentylethyl)-2-nitrobenzenesulfonamide
CID 115993447
3-amino-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzenesulfonamide
CID 115993741

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(3-amino-2-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide (CID 115993428) is 2-[(3-amino-2-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(3-amino-2-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(3-amino-2-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide is CC(C)NC(=O)CNS(=O)(=O)c1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 2-[(3-amino-2-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide?
The InChIKey is OKPWOONHORQRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5S/c1-7(2)14-10(16)6-13-21(19,20)9-5-3-4-8(12)11(9)15(17)18/h3-5,7,13H,6,12H2,1-2H3,(H,14,16).
What are the key properties of 2-[(3-amino-2-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide?
2-[(3-amino-2-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide has a molecular weight of 316.34 g/mol, XLogP of -0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide is sourced from PubChem (CID 115993428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).