N-(3-methylpentan-3-yl)-2-nitrobenzenesulfonamide

C12H18N2O4S — CID 56805607

IUPACN-(3-methylpentan-3-yl)-2-nitrobenzenesulfonamide
SMILESCCC(C)(CC)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4S/c1-4-12(3,5-2)13-19(17,18)11-9-7-6-8-10(11)14(15)16/h6-9,13H,4-5H2,1-3H3
InChIKeyWPHFCBFNJOMGLJ-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.45
Rot. Bonds6

About N-(3-methylpentan-3-yl)-2-nitrobenzenesulfonamide

N-(3-methylpentan-3-yl)-2-nitrobenzenesulfonamide (PubChem CID 56805607) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is N-(3-methylpentan-3-yl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-methylpentan-3-yl)-2-nitrobenzenesulfonamide
PubChem CID56805607
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC NameN-(3-methylpentan-3-yl)-2-nitrobenzenesulfonamide
SMILESCCC(C)(CC)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4S/c1-4-12(3,5-2)13-19(17,18)11-9-7-6-8-10(11)14(15)16/h6-9,13H,4-5H2,1-3H3
InChIKeyWPHFCBFNJOMGLJ-UHFFFAOYSA-N
XLogP2.45
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.45
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-cyanopropan-2-yl)-2-nitrobenzenesulfonamide
CID 61127909
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
N-(1-amino-2-cyclopropylpropan-2-yl)-2-nitrobenzenesulfonamide
CID 115308023
N-(3-methylpentan-3-yl)naphthalene-1-sulfonamide
CID 103740938
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
N-[2-(ethylamino)ethyl]-2-nitrobenzenesulfonamide;hydrochloride
CID 119973415
4-hydrazinyl-N-(3-methylpentan-3-yl)-3-nitrobenzenesulfonamide
CID 106330104
N-(2-hydroxy-2-methylpentyl)-2-nitrobenzenesulfonamide
CID 103835318
2-nitro-N-(2-nitrophenyl)benzenesulfonamide
CID 2827773
N-(2,6-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 3266243
N-(methoxymethoxy)-2-nitrobenzenesulfonamide
CID 46848970
N-(1-chloropropan-2-yl)-2-nitrobenzenesulfonamide
CID 106442047

Frequently Asked Questions

What is the IUPAC name of N-(3-methylpentan-3-yl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-(3-methylpentan-3-yl)-2-nitrobenzenesulfonamide (CID 56805607) is N-(3-methylpentan-3-yl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-methylpentan-3-yl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-methylpentan-3-yl)-2-nitrobenzenesulfonamide is CCC(C)(CC)NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(3-methylpentan-3-yl)-2-nitrobenzenesulfonamide?
The InChIKey is WPHFCBFNJOMGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-4-12(3,5-2)13-19(17,18)11-9-7-6-8-10(11)14(15)16/h6-9,13H,4-5H2,1-3H3.
What are the key properties of N-(3-methylpentan-3-yl)-2-nitrobenzenesulfonamide?
N-(3-methylpentan-3-yl)-2-nitrobenzenesulfonamide has a molecular weight of 286.35 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylpentan-3-yl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 56805607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).