N-(3-ethenylidene-2-methylheptyl)-2-nitrobenzenesulfonamide

C16H22N2O4S — CID 11035145

IUPACN-(3-ethenylidene-2-methylheptyl)-2-nitrobenzenesulfonamide
SMILESC=C=C(CCCC)C(C)CNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H22N2O4S/c1-4-6-9-14(5-2)13(3)12-17-23(21,22)16-11-8-7-10-15(16)18(19)20/h7-8,10-11,13,17H,2,4,6,9,12H2,1,3H3
InChIKeyFICDPBLNGCFUJZ-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.41
Rot. Bonds9

About N-(3-ethenylidene-2-methylheptyl)-2-nitrobenzenesulfonamide

N-(3-ethenylidene-2-methylheptyl)-2-nitrobenzenesulfonamide (PubChem CID 11035145) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is N-(3-ethenylidene-2-methylheptyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-ethenylidene-2-methylheptyl)-2-nitrobenzenesulfonamide
PubChem CID11035145
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC NameN-(3-ethenylidene-2-methylheptyl)-2-nitrobenzenesulfonamide
SMILESC=C=C(CCCC)C(C)CNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H22N2O4S/c1-4-6-9-14(5-2)13(3)12-17-23(21,22)16-11-8-7-10-15(16)18(19)20/h7-8,10-11,13,17H,2,4,6,9,12H2,1,3H3
InChIKeyFICDPBLNGCFUJZ-UHFFFAOYSA-N
XLogP3.41
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methylpentyl)-2-nitrobenzenesulfonamide
CID 11380631
2-nitro-N-[2-[(2-nitrophenyl)sulfonylamino]propyl]benzenesulfonamide
CID 3749746
N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 3322272
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
2-nitro-N-octan-2-ylbenzenesulfonamide
CID 19684217
2-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834025
N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide
CID 71423746
[(2-nitrophenyl)sulfonylamino] butanoate
CID 135332624
N-(2-hydroxy-2-methylpentyl)-2-nitrobenzenesulfonamide
CID 103835318
N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 4145930
N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 90581942
N-[2-(ethylamino)ethyl]-2-nitrobenzenesulfonamide;hydrochloride
CID 119973415

Frequently Asked Questions

What is the IUPAC name of N-(3-ethenylidene-2-methylheptyl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-(3-ethenylidene-2-methylheptyl)-2-nitrobenzenesulfonamide (CID 11035145) is N-(3-ethenylidene-2-methylheptyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-ethenylidene-2-methylheptyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-ethenylidene-2-methylheptyl)-2-nitrobenzenesulfonamide is C=C=C(CCCC)C(C)CNS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(3-ethenylidene-2-methylheptyl)-2-nitrobenzenesulfonamide?
The InChIKey is FICDPBLNGCFUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-4-6-9-14(5-2)13(3)12-17-23(21,22)16-11-8-7-10-15(16)18(19)20/h7-8,10-11,13,17H,2,4,6,9,12H2,1,3H3.
What are the key properties of N-(3-ethenylidene-2-methylheptyl)-2-nitrobenzenesulfonamide?
N-(3-ethenylidene-2-methylheptyl)-2-nitrobenzenesulfonamide has a molecular weight of 338.43 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethenylidene-2-methylheptyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 11035145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).