4-amino-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzenesulfonamide

C12H19N3O5S — CID 114944051

IUPAC4-amino-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzenesulfonamide
SMILESCCOC(C)(C)CNS(=O)(=O)c1ccc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O5S/c1-4-20-12(2,3)8-14-21(18,19)11-6-5-9(13)7-10(11)15(16)17/h5-7,14H,4,8,13H2,1-3H3
InChIKeyPKTBANJNLKPNIZ-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.27
Rot. Bonds7

About 4-amino-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzenesulfonamide

4-amino-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzenesulfonamide (PubChem CID 114944051) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-amino-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzenesulfonamide
PubChem CID114944051
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC Name4-amino-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzenesulfonamide
SMILESCCOC(C)(C)CNS(=O)(=O)c1ccc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O5S/c1-4-20-12(2,3)8-14-21(18,19)11-6-5-9(13)7-10(11)15(16)17/h5-7,14H,4,8,13H2,1-3H3
InChIKeyPKTBANJNLKPNIZ-UHFFFAOYSA-N
XLogP1.27
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.27
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

4-amino-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62148379
5-amino-N-(2-ethoxy-2-methylpropyl)-2-methylbenzenesulfonamide
CID 114940395
4-amino-N-(3-ethoxypropyl)-2-nitrobenzenesulfonamide
CID 62145077
4-chloro-N-(2-ethoxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 114941710
4-amino-N-hexan-3-yl-2-nitrobenzenesulfonamide
CID 62145819
4-amino-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 62143223
4-amino-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-nitrobenzenesulfonamide
CID 106407733
2-[(4-amino-2-nitrophenyl)sulfonylamino]-2-methylpropanamide
CID 62153300
1-N-(2-ethoxy-2-methylpropyl)-4-nitrobenzene-1,3-diamine
CID 106749707
4-amino-N-(3-methylbutan-2-yl)-2-nitrobenzenesulfonamide
CID 62145119
4-amino-2,6-dichloro-N-(2-ethoxy-2-methylpropyl)benzenesulfonamide
CID 114940424
3-amino-N-(2-ethoxy-2-methylpropyl)-4-methoxybenzenesulfonamide
CID 114940446

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzenesulfonamide?
The IUPAC name of 4-amino-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzenesulfonamide (CID 114944051) is 4-amino-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 4-amino-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 4-amino-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzenesulfonamide is CCOC(C)(C)CNS(=O)(=O)c1ccc(N)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzenesulfonamide?
The InChIKey is PKTBANJNLKPNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-4-20-12(2,3)8-14-21(18,19)11-6-5-9(13)7-10(11)15(16)17/h5-7,14H,4,8,13H2,1-3H3.
What are the key properties of 4-amino-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzenesulfonamide?
4-amino-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzenesulfonamide has a molecular weight of 317.37 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 114944051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).