N-hexyl-2-methyl-4-nitrobenzenesulfonamide

C13H20N2O4S — CID 37477665

IUPACN-hexyl-2-methyl-4-nitrobenzenesulfonamide
SMILESCCCCCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H20N2O4S/c1-3-4-5-6-9-14-20(18,19)13-8-7-12(15(16)17)10-11(13)2/h7-8,10,14H,3-6,9H2,1-2H3
InChIKeyLKOWQFBOAXZJGR-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.76
Rot. Bonds8

About N-hexyl-2-methyl-4-nitrobenzenesulfonamide

N-hexyl-2-methyl-4-nitrobenzenesulfonamide (PubChem CID 37477665) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-hexyl-2-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-hexyl-2-methyl-4-nitrobenzenesulfonamide
PubChem CID37477665
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC NameN-hexyl-2-methyl-4-nitrobenzenesulfonamide
SMILESCCCCCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H20N2O4S/c1-3-4-5-6-9-14-20(18,19)13-8-7-12(15(16)17)10-11(13)2/h7-8,10,14H,3-6,9H2,1-2H3
InChIKeyLKOWQFBOAXZJGR-UHFFFAOYSA-N
XLogP2.76
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.76
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

2-methyl-N-[2-(methylamino)ethyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119973287
3-nitro-N-octylbenzenesulfonamide
CID 19681347
N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide
CID 49459735
4-chloro-N-hexyl-2-methyl-5-nitrobenzenesulfonamide
CID 81041576
N-butyl-2-(ethylamino)-5-nitrobenzenesulfonamide
CID 62148698
N-heptyl-2-methyl-5-nitroaniline
CID 43718518
2-methyl-5-nitro-N-octylaniline
CID 43718449
N,2-dimethyl-4-nitrobenzenesulfonamide
CID 37477651
N-[2-(2-hydroxypropylamino)ethyl]-2-methyl-4-nitrobenzenesulfonamide
CID 104594003
5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid
CID 62034501
4-nitro-N-propyl-2-(propylamino)benzenesulfonamide
CID 62148948
N-(5-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 107319404

Frequently Asked Questions

What is the IUPAC name of N-hexyl-2-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-hexyl-2-methyl-4-nitrobenzenesulfonamide (CID 37477665) is N-hexyl-2-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-hexyl-2-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-hexyl-2-methyl-4-nitrobenzenesulfonamide is CCCCCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of N-hexyl-2-methyl-4-nitrobenzenesulfonamide?
The InChIKey is LKOWQFBOAXZJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-3-4-5-6-9-14-20(18,19)13-8-7-12(15(16)17)10-11(13)2/h7-8,10,14H,3-6,9H2,1-2H3.
What are the key properties of N-hexyl-2-methyl-4-nitrobenzenesulfonamide?
N-hexyl-2-methyl-4-nitrobenzenesulfonamide has a molecular weight of 300.38 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-2-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 37477665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).