N-(2-hydroxy-2-methylpentyl)-2-nitrobenzenesulfonamide

C12H18N2O5S — CID 103835318

IUPACN-(2-hydroxy-2-methylpentyl)-2-nitrobenzenesulfonamide
SMILESCCCC(C)(O)CNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O5S/c1-3-8-12(2,15)9-13-20(18,19)11-7-5-4-6-10(11)14(16)17/h4-7,13,15H,3,8-9H2,1-2H3
InChIKeyDCWZPOSNZNZRJC-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.42
Rot. Bonds7

About N-(2-hydroxy-2-methylpentyl)-2-nitrobenzenesulfonamide

N-(2-hydroxy-2-methylpentyl)-2-nitrobenzenesulfonamide (PubChem CID 103835318) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylpentyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methylpentyl)-2-nitrobenzenesulfonamide
PubChem CID103835318
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC NameN-(2-hydroxy-2-methylpentyl)-2-nitrobenzenesulfonamide
SMILESCCCC(C)(O)CNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O5S/c1-3-8-12(2,15)9-13-20(18,19)11-7-5-4-6-10(11)14(16)17/h4-7,13,15H,3,8-9H2,1-2H3
InChIKeyDCWZPOSNZNZRJC-UHFFFAOYSA-N
XLogP1.42
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hydroxy-2-methylpentyl)-1-(2-nitrophenyl)methanesulfonamide
CID 104624312
2-methyl-1-(2-nitroanilino)pentan-2-ol
CID 113234749
2-chloro-N-(2-hydroxy-2-methylpentyl)-5-nitrobenzenesulfonamide
CID 106290345
N-(2-methyl-2-pyridin-2-ylhexyl)-2-nitrobenzenesulfonamide
CID 122231255
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
N-(2-methylpentyl)-2-nitrobenzenesulfonamide
CID 11380631
N-(3-methylpentan-3-yl)-2-nitrobenzenesulfonamide
CID 56805607
N-[2-(ethylamino)ethyl]-2-nitrobenzenesulfonamide;hydrochloride
CID 119973415
N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide
CID 71423746
N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 4145930
N-(2,3-dihydroxy-2-methylpropyl)-2,4-difluoro-5-nitrobenzenesulfonamide
CID 66170537
2-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834025

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methylpentyl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-(2-hydroxy-2-methylpentyl)-2-nitrobenzenesulfonamide (CID 103835318) is N-(2-hydroxy-2-methylpentyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-hydroxy-2-methylpentyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-hydroxy-2-methylpentyl)-2-nitrobenzenesulfonamide is CCCC(C)(O)CNS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-hydroxy-2-methylpentyl)-2-nitrobenzenesulfonamide?
The InChIKey is DCWZPOSNZNZRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-3-8-12(2,15)9-13-20(18,19)11-7-5-4-6-10(11)14(16)17/h4-7,13,15H,3,8-9H2,1-2H3.
What are the key properties of N-(2-hydroxy-2-methylpentyl)-2-nitrobenzenesulfonamide?
N-(2-hydroxy-2-methylpentyl)-2-nitrobenzenesulfonamide has a molecular weight of 302.35 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methylpentyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 103835318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).