N-butyl-4-methyl-3-nitrobenzenesulfonamide

C11H16N2O4S — CID 2836737

IUPACN-butyl-4-methyl-3-nitrobenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O4S/c1-3-4-7-12-18(16,17)10-6-5-9(2)11(8-10)13(14)15/h5-6,8,12H,3-4,7H2,1-2H3
InChIKeyUMSNAWAFKANFKL-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.98
Rot. Bonds6

About N-butyl-4-methyl-3-nitrobenzenesulfonamide

N-butyl-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 2836737) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is N-butyl-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-4-methyl-3-nitrobenzenesulfonamide
PubChem CID2836737
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC NameN-butyl-4-methyl-3-nitrobenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O4S/c1-3-4-7-12-18(16,17)10-6-5-9(2)11(8-10)13(14)15/h5-6,8,12H,3-4,7H2,1-2H3
InChIKeyUMSNAWAFKANFKL-UHFFFAOYSA-N
XLogP1.98
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-butyl-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142157
N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 5189780
4-methyl-3-nitro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 8824055
2,4,6-trimethyl-N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 17052312
4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 9356117
N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64910826
N-(2-aminobutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 63731169
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 103834788
1-ethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea
CID 4039653
N-butyl-3-nitro-4-piperidin-1-ylbenzenesulfonamide
CID 21205326
N-(2-amino-2-methylpropyl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119988333
4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616455

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-butyl-4-methyl-3-nitrobenzenesulfonamide (CID 2836737) is N-butyl-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-butyl-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-butyl-4-methyl-3-nitrobenzenesulfonamide is CCCCNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-butyl-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is UMSNAWAFKANFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-3-4-7-12-18(16,17)10-6-5-9(2)11(8-10)13(14)15/h5-6,8,12H,3-4,7H2,1-2H3.
What are the key properties of N-butyl-4-methyl-3-nitrobenzenesulfonamide?
N-butyl-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 272.33 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 2836737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).