4-amino-N-(2-methoxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide

C12H19N3O5S — CID 104765425

IUPAC4-amino-N-(2-methoxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
SMILESCOC(C)(C)CNS(=O)(=O)c1cc([N+](=O)[O-])c(N)cc1C
InChIInChI=1S/C12H19N3O5S/c1-8-5-9(13)10(15(16)17)6-11(8)21(18,19)14-7-12(2,3)20-4/h5-6,14H,7,13H2,1-4H3
InChIKeyMCKPQIYKWBRCDY-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.19
Rot. Bonds6

About 4-amino-N-(2-methoxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide

4-amino-N-(2-methoxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 104765425) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-amino-N-(2-methoxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(2-methoxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
PubChem CID104765425
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC Name4-amino-N-(2-methoxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
SMILESCOC(C)(C)CNS(=O)(=O)c1cc([N+](=O)[O-])c(N)cc1C
InChIInChI=1S/C12H19N3O5S/c1-8-5-9(13)10(15(16)17)6-11(8)21(18,19)14-7-12(2,3)20-4/h5-6,14H,7,13H2,1-4H3
InChIKeyMCKPQIYKWBRCDY-UHFFFAOYSA-N
XLogP1.19
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.19
H-Bond Donors ≤ 52
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

5-amino-4-chloro-N-(2-methoxy-2-methylpropyl)-2-methylbenzenesulfonamide
CID 104758539
N-(2-amino-2-ethylbutyl)-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120711867
4-amino-2-methyl-5-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106407782
3-amino-N-(2-methoxy-2-methylpropyl)-2,5-dimethylbenzenesulfonamide
CID 104758528
4-amino-N-[1-(dimethylamino)propan-2-yl]-2-methyl-5-nitrobenzenesulfonamide
CID 82940774
5-[(2-methoxy-2-methylpropyl)sulfamoyl]-2,4-dimethylbenzoic acid
CID 104655119
4-amino-3-bromo-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 113449858
5-(aminomethyl)-N-(2-methoxy-2-methylpropyl)-2-methylfuran-3-sulfonamide
CID 106079921
4-amino-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzenesulfonamide
CID 114944051
3-amino-4-methoxy-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 104758508
ethyl 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonylamino]acetate
CID 80719162
3-amino-2,5-diethyl-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 107406919

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-methoxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 4-amino-N-(2-methoxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide (CID 104765425) is 4-amino-N-(2-methoxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 4-amino-N-(2-methoxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 4-amino-N-(2-methoxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide is COC(C)(C)CNS(=O)(=O)c1cc([N+](=O)[O-])c(N)cc1C.
What is the InChIKey of 4-amino-N-(2-methoxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is MCKPQIYKWBRCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-8-5-9(13)10(15(16)17)6-11(8)21(18,19)14-7-12(2,3)20-4/h5-6,14H,7,13H2,1-4H3.
What are the key properties of 4-amino-N-(2-methoxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide?
4-amino-N-(2-methoxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 317.37 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-methoxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 104765425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).