2-amino-N-(3-ethylpentan-3-yl)-4-nitrobenzenesulfonamide

C13H21N3O4S — CID 65042718

IUPAC2-amino-N-(3-ethylpentan-3-yl)-4-nitrobenzenesulfonamide
SMILESCCC(CC)(CC)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C13H21N3O4S/c1-4-13(5-2,6-3)15-21(19,20)12-8-7-10(16(17)18)9-11(12)14/h7-9,15H,4-6,14H2,1-3H3
InChIKeyQVBNCOUIBDMHQC-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.42
Rot. Bonds7

About 2-amino-N-(3-ethylpentan-3-yl)-4-nitrobenzenesulfonamide

2-amino-N-(3-ethylpentan-3-yl)-4-nitrobenzenesulfonamide (PubChem CID 65042718) has the molecular formula C13H21N3O4S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-amino-N-(3-ethylpentan-3-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-(3-ethylpentan-3-yl)-4-nitrobenzenesulfonamide
PubChem CID65042718
Molecular FormulaC13H21N3O4S
Molecular Weight315.39 g/mol
Exact Mass315.13
IUPAC Name2-amino-N-(3-ethylpentan-3-yl)-4-nitrobenzenesulfonamide
SMILESCCC(CC)(CC)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C13H21N3O4S/c1-4-13(5-2,6-3)15-21(19,20)12-8-7-10(16(17)18)9-11(12)14/h7-9,15H,4-6,14H2,1-3H3
InChIKeyQVBNCOUIBDMHQC-UHFFFAOYSA-N
XLogP2.42
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.42
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

N-[3-(aminomethyl)pentan-3-yl]-2-methyl-4-nitrobenzenesulfonamide
CID 63887807
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methyl-4-nitrobenzenesulfonamide
CID 107866679
2-amino-4-chloro-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65039815
2-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-4-nitrobenzenesulfonamide
CID 62519819
2-amino-N-tert-butyl-5-nitrobenzenesulfonamide
CID 62148445
N-[3-(aminomethyl)pentan-3-yl]-2-methoxy-5-nitrobenzenesulfonamide;hydrochloride
CID 119981158
2-amino-N-(cyclopentylmethyl)-4-nitrobenzenesulfonamide
CID 62143603
N-(1-amino-2-methylpropan-2-yl)-2-methyl-4-nitrobenzenesulfonamide
CID 63194182
2-amino-N-(2-methylphenyl)-4-nitrobenzenesulfonamide
CID 62143538
2-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxybenzenesulfonamide
CID 62524804
2-amino-4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide
CID 107864437
2-amino-N-(2,2-dimethylcyclopentyl)-4-nitrobenzenesulfonamide
CID 79870556

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-ethylpentan-3-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of 2-amino-N-(3-ethylpentan-3-yl)-4-nitrobenzenesulfonamide (CID 65042718) is 2-amino-N-(3-ethylpentan-3-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for 2-amino-N-(3-ethylpentan-3-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for 2-amino-N-(3-ethylpentan-3-yl)-4-nitrobenzenesulfonamide is CCC(CC)(CC)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 2-amino-N-(3-ethylpentan-3-yl)-4-nitrobenzenesulfonamide?
The InChIKey is QVBNCOUIBDMHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-4-13(5-2,6-3)15-21(19,20)12-8-7-10(16(17)18)9-11(12)14/h7-9,15H,4-6,14H2,1-3H3.
What are the key properties of 2-amino-N-(3-ethylpentan-3-yl)-4-nitrobenzenesulfonamide?
2-amino-N-(3-ethylpentan-3-yl)-4-nitrobenzenesulfonamide has a molecular weight of 315.39 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-ethylpentan-3-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 65042718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).