N-(4-aminobutyl)-2-methyl-6-nitrobenzenesulfonamide

C11H17N3O4S — CID 60895053

IUPACN-(4-aminobutyl)-2-methyl-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)NCCCCN
InChIInChI=1S/C11H17N3O4S/c1-9-5-4-6-10(14(15)16)11(9)19(17,18)13-8-3-2-7-12/h4-6,13H,2-3,7-8,12H2,1H3
InChIKeyQYMCLYQFBCSNLE-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.92
Rot. Bonds7

About N-(4-aminobutyl)-2-methyl-6-nitrobenzenesulfonamide

N-(4-aminobutyl)-2-methyl-6-nitrobenzenesulfonamide (PubChem CID 60895053) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is N-(4-aminobutyl)-2-methyl-6-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-2-methyl-6-nitrobenzenesulfonamide
PubChem CID60895053
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC NameN-(4-aminobutyl)-2-methyl-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)NCCCCN
InChIInChI=1S/C11H17N3O4S/c1-9-5-4-6-10(14(15)16)11(9)19(17,18)13-8-3-2-7-12/h4-6,13H,2-3,7-8,12H2,1H3
InChIKeyQYMCLYQFBCSNLE-UHFFFAOYSA-N
XLogP0.92
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-aminopropyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
CID 119962275
2-methyl-6-nitro-N-pentylbenzenesulfonamide
CID 47034876
2-methyl-6-nitro-N-pent-3-ynylbenzenesulfonamide
CID 113357616
2-methyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716089
N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 62969091
2-methyl-6-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
CID 51080623
N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418
N-(2-aminoethyl)-2-fluoro-6-nitrobenzenesulfonamide
CID 86780511
2-[2-[(2-methyl-6-nitrophenyl)sulfonylamino]ethoxy]acetic acid
CID 79469714
2-methyl-N-[2-methyl-3-(methylamino)propyl]-6-nitrobenzenesulfonamide
CID 115302908
N-[(1-aminocycloheptyl)methyl]-2-methyl-6-nitrobenzenesulfonamide
CID 119998681
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-2-methyl-6-nitrobenzenesulfonamide?
The IUPAC name of N-(4-aminobutyl)-2-methyl-6-nitrobenzenesulfonamide (CID 60895053) is N-(4-aminobutyl)-2-methyl-6-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-aminobutyl)-2-methyl-6-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-aminobutyl)-2-methyl-6-nitrobenzenesulfonamide is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)NCCCCN.
What is the InChIKey of N-(4-aminobutyl)-2-methyl-6-nitrobenzenesulfonamide?
The InChIKey is QYMCLYQFBCSNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-9-5-4-6-10(14(15)16)11(9)19(17,18)13-8-3-2-7-12/h4-6,13H,2-3,7-8,12H2,1H3.
What are the key properties of N-(4-aminobutyl)-2-methyl-6-nitrobenzenesulfonamide?
N-(4-aminobutyl)-2-methyl-6-nitrobenzenesulfonamide has a molecular weight of 287.34 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-2-methyl-6-nitrobenzenesulfonamide is sourced from PubChem (CID 60895053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).