2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzenesulfonamide

C12H19N3O4S — CID 104829823

IUPAC2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzenesulfonamide
SMILESCC(NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N)C(C)(C)C
InChIInChI=1S/C12H19N3O4S/c1-8(12(2,3)4)14-20(18,19)11-7-9(15(16)17)5-6-10(11)13/h5-8,14H,13H2,1-4H3
InChIKeyZGHZEOIWMJBUNK-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.89
Rot. Bonds4

About 2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzenesulfonamide

2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzenesulfonamide (PubChem CID 104829823) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzenesulfonamide
PubChem CID104829823
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzenesulfonamide
SMILESCC(NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N)C(C)(C)C
InChIInChI=1S/C12H19N3O4S/c1-8(12(2,3)4)14-20(18,19)11-7-9(15(16)17)5-6-10(11)13/h5-8,14H,13H2,1-4H3
InChIKeyZGHZEOIWMJBUNK-UHFFFAOYSA-N
XLogP1.89
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzenesulfonamide
CID 64644430
2-amino-N-tert-butyl-5-nitrobenzenesulfonamide
CID 62148445
2-amino-N-(1-ethoxypropan-2-yl)-5-nitrobenzenesulfonamide
CID 62156801
2-amino-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62148380
2-amino-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 62146601
1-(2-amino-5-nitrophenyl)sulfonylethanol
CID 67948143
2-[(2-amino-4-nitrophenyl)sulfonylamino]-3-methylbutanamide
CID 106347100
2-(ethylamino)-5-nitro-N-propan-2-ylbenzenesulfonamide
CID 62148796
2-amino-5-nitro-N-pyrimidin-2-ylbenzenesulfonamide
CID 62149589
2-amino-N-(cyclopentylmethyl)-5-nitrobenzenesulfonamide
CID 62143602
sodium;2-amino-5-nitrobenzenesulfonate;azane
CID 173065886
2-amino-N-[3-(dimethylamino)propyl]-5-nitrobenzenesulfonamide
CID 23322298

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzenesulfonamide (CID 104829823) is 2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzenesulfonamide is CC(NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N)C(C)(C)C.
What is the InChIKey of 2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzenesulfonamide?
The InChIKey is ZGHZEOIWMJBUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-8(12(2,3)4)14-20(18,19)11-7-9(15(16)17)5-6-10(11)13/h5-8,14H,13H2,1-4H3.
What are the key properties of 2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzenesulfonamide?
2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 104829823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).