3-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzenesulfonamide

C12H20N4O4S — CID 82845821

IUPAC3-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzenesulfonamide
SMILESCC(C)N(C)CCNS(=O)(=O)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C12H20N4O4S/c1-9(2)15(3)7-6-14-21(19,20)10-4-5-12(16(17)18)11(13)8-10/h4-5,8-9,14H,6-7,13H2,1-3H3
InChIKeyLNIJSXWZHLCDCE-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.80
Rot. Bonds7

About 3-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzenesulfonamide

3-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzenesulfonamide (PubChem CID 82845821) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is 3-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzenesulfonamide
PubChem CID82845821
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC Name3-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzenesulfonamide
SMILESCC(C)N(C)CCNS(=O)(=O)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C12H20N4O4S/c1-9(2)15(3)7-6-14-21(19,20)10-4-5-12(16(17)18)11(13)8-10/h4-5,8-9,14H,6-7,13H2,1-3H3
InChIKeyLNIJSXWZHLCDCE-UHFFFAOYSA-N
XLogP0.80
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.80
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

3-amino-N-[2-[ethyl(methyl)amino]ethyl]-4-nitrobenzenesulfonamide
CID 82846355
3-amino-4-nitro-N-propylbenzenesulfonamide
CID 82854999
1-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzene-1,3-diamine
CID 106749260
4-amino-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 43244697
5-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrothiophene-2-sulfonamide
CID 80747419
3-amino-4-bromo-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
CID 106034348
3-amino-4-ethyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
CID 106034450
3-amino-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide
CID 82847707
3-fluoro-N-(3-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 82854209
3-fluoro-N-(5-methylhexyl)-4-nitrobenzenesulfonamide
CID 82847480
3-amino-N-(1-methoxy-3-methylbutan-2-yl)-4-nitrobenzenesulfonamide
CID 82847437
4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 62640402

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzenesulfonamide?
The IUPAC name of 3-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzenesulfonamide (CID 82845821) is 3-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for 3-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzenesulfonamide is CC(C)N(C)CCNS(=O)(=O)c1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 3-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzenesulfonamide?
The InChIKey is LNIJSXWZHLCDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-9(2)15(3)7-6-14-21(19,20)10-4-5-12(16(17)18)11(13)8-10/h4-5,8-9,14H,6-7,13H2,1-3H3.
What are the key properties of 3-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzenesulfonamide?
3-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzenesulfonamide has a molecular weight of 316.38 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 82845821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).