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

C12H19N3O4S — CID 43606335

IUPACN-(2-amino-4-methylpentyl)-4-nitrobenzenesulfonamide
SMILESCC(C)CC(N)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H19N3O4S/c1-9(2)7-10(13)8-14-20(18,19)12-5-3-11(4-6-12)15(16)17/h3-6,9-10,14H,7-8,13H2,1-2H3
InChIKeyYMCPZMKPWPBXFQ-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.25
Rot. Bonds7

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

N-(2-amino-4-methylpentyl)-4-nitrobenzenesulfonamide (PubChem CID 43606335) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-(2-amino-4-methylpentyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-amino-4-methylpentyl)-4-nitrobenzenesulfonamide
PubChem CID43606335
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC NameN-(2-amino-4-methylpentyl)-4-nitrobenzenesulfonamide
SMILESCC(C)CC(N)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H19N3O4S/c1-9(2)7-10(13)8-14-20(18,19)12-5-3-11(4-6-12)15(16)17/h3-6,9-10,14H,7-8,13H2,1-2H3
InChIKeyYMCPZMKPWPBXFQ-UHFFFAOYSA-N
XLogP1.25
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 ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 70066584
N-(2-amino-4-methylpentyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82844848
N-[(2S)-2-amino-2-cyclopropylethyl]-4-nitrobenzenesulfonamide
CID 99625428
N-(3-amino-2-hydroxypropyl)-4-nitrobenzenesulfonamide
CID 5233001
N-(2-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 113492787
N-[2-(2-hydroxypropylamino)ethyl]-4-nitrobenzenesulfonamide
CID 104594085
N-[2-(2-methylpropoxy)ethyl]-4-nitrobenzenesulfonamide
CID 87024852
N-(2-amino-4-methylpentyl)-3-cyanobenzenesulfonamide
CID 43606402
N-(2-amino-2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 119988012
N-[(2R)-2-chloro-2-(4-nitrophenyl)ethyl]-4-methylbenzenesulfonamide
CID 135062464
N-(2-hydroxy-4-methylpentyl)-3-nitrobenzenesulfonamide
CID 104626172
N-[2-(2,6-dimethylphenoxy)propyl]-4-nitrobenzenesulfonamide
CID 69379381

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-methylpentyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(2-amino-4-methylpentyl)-4-nitrobenzenesulfonamide (CID 43606335) is N-(2-amino-4-methylpentyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-amino-4-methylpentyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-amino-4-methylpentyl)-4-nitrobenzenesulfonamide is CC(C)CC(N)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-amino-4-methylpentyl)-4-nitrobenzenesulfonamide?
The InChIKey is YMCPZMKPWPBXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-9(2)7-10(13)8-14-20(18,19)12-5-3-11(4-6-12)15(16)17/h3-6,9-10,14H,7-8,13H2,1-2H3.
What are the key properties of N-(2-amino-4-methylpentyl)-4-nitrobenzenesulfonamide?
N-(2-amino-4-methylpentyl)-4-nitrobenzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-methylpentyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 43606335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).