5-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide

C12H19N3O4S — CID 63004393

IUPAC5-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
SMILESCC(C)CCCNS(=O)(=O)c1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S/c1-9(2)4-3-7-14-20(18,19)12-8-10(13)5-6-11(12)15(16)17/h5-6,8-9,14H,3-4,7,13H2,1-2H3
InChIKeyGCYLQYCUSPCYTP-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.89
Rot. Bonds7

About 5-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide

5-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide (PubChem CID 63004393) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 5-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
PubChem CID63004393
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name5-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
SMILESCC(C)CCCNS(=O)(=O)c1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S/c1-9(2)4-3-7-14-20(18,19)12-8-10(13)5-6-11(12)15(16)17/h5-6,8-9,14H,3-4,7,13H2,1-2H3
InChIKeyGCYLQYCUSPCYTP-UHFFFAOYSA-N
XLogP1.89
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 3322272
4-hydrazinyl-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 63004068
3-fluoro-N-(5-methylhexyl)-4-nitrobenzenesulfonamide
CID 82847480
3-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 115993613
5-amino-N-[2-(2-methoxyethoxy)ethyl]-2-nitrobenzenesulfonamide
CID 62156919
4-(methylamino)-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
CID 63002612
5-amino-2-methoxy-N-(5-methylhexyl)benzenesulfonamide
CID 115324528
4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
CID 61046724
5-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-nitrobenzenesulfonamide
CID 62978388
N-(3-aminobutyl)-5-bromo-2-nitrobenzenesulfonamide;hydrochloride
CID 119972778
5-amino-N-[4-(dimethylamino)butan-2-yl]-2-nitrobenzenesulfonamide
CID 62152733
1-N-(4-methylpentyl)-4-nitrobenzene-1,3-diamine
CID 106749084

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide?
The IUPAC name of 5-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide (CID 63004393) is 5-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 5-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 5-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide is CC(C)CCCNS(=O)(=O)c1cc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 5-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide?
The InChIKey is GCYLQYCUSPCYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-9(2)4-3-7-14-20(18,19)12-8-10(13)5-6-11(12)15(16)17/h5-6,8-9,14H,3-4,7,13H2,1-2H3.
What are the key properties of 5-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide?
5-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 63004393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).