N-(2-hydroxy-2-methylpentyl)-1-(2-nitrophenyl)methanesulfonamide

C13H20N2O5S — CID 104624312

IUPACN-(2-hydroxy-2-methylpentyl)-1-(2-nitrophenyl)methanesulfonamide
SMILESCCCC(C)(O)CNS(=O)(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O5S/c1-3-8-13(2,16)10-14-21(19,20)9-11-6-4-5-7-12(11)15(17)18/h4-7,14,16H,3,8-10H2,1-2H3
InChIKeyZVXUERDTUXPFMV-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.57
Rot. Bonds8

About N-(2-hydroxy-2-methylpentyl)-1-(2-nitrophenyl)methanesulfonamide

N-(2-hydroxy-2-methylpentyl)-1-(2-nitrophenyl)methanesulfonamide (PubChem CID 104624312) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylpentyl)-1-(2-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methylpentyl)-1-(2-nitrophenyl)methanesulfonamide
PubChem CID104624312
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC NameN-(2-hydroxy-2-methylpentyl)-1-(2-nitrophenyl)methanesulfonamide
SMILESCCCC(C)(O)CNS(=O)(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O5S/c1-3-8-13(2,16)10-14-21(19,20)9-11-6-4-5-7-12(11)15(17)18/h4-7,14,16H,3,8-10H2,1-2H3
InChIKeyZVXUERDTUXPFMV-UHFFFAOYSA-N
XLogP1.57
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.57
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'}

Analyze N-(2-hydroxy-2-methylpentyl)-1-(2-nitrophenyl)methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-hydroxy-2-methylpentyl)-2-nitrobenzenesulfonamide
CID 103835318
N-(2-amino-2-ethylbutyl)-1-(2-nitrophenyl)methanesulfonamide
CID 115305942
1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 3734550
2-methyl-1-(2-nitroanilino)pentan-2-ol
CID 113234749
2-methyl-2-[(2-nitrophenyl)methylsulfonylamino]propanoic acid
CID 62022787
N-[2-(ethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide
CID 62664934
2-[(2-nitrophenyl)methylsulfonylamino]acetamide
CID 64591767
N-[2-(dimethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide
CID 133061058
N-[(2-nitrophenyl)methyl]ethanesulfonamide
CID 47372545
(2S)-2-[(2-nitrophenyl)methylsulfonylamino]pentanoic acid
CID 104934781
N-(2,2-dimethoxyethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 62967512
N-(2-cyclopropylethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 75484910

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methylpentyl)-1-(2-nitrophenyl)methanesulfonamide?
The IUPAC name of N-(2-hydroxy-2-methylpentyl)-1-(2-nitrophenyl)methanesulfonamide (CID 104624312) is N-(2-hydroxy-2-methylpentyl)-1-(2-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-(2-hydroxy-2-methylpentyl)-1-(2-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-(2-hydroxy-2-methylpentyl)-1-(2-nitrophenyl)methanesulfonamide is CCCC(C)(O)CNS(=O)(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-hydroxy-2-methylpentyl)-1-(2-nitrophenyl)methanesulfonamide?
The InChIKey is ZVXUERDTUXPFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-3-8-13(2,16)10-14-21(19,20)9-11-6-4-5-7-12(11)15(17)18/h4-7,14,16H,3,8-10H2,1-2H3.
What are the key properties of N-(2-hydroxy-2-methylpentyl)-1-(2-nitrophenyl)methanesulfonamide?
N-(2-hydroxy-2-methylpentyl)-1-(2-nitrophenyl)methanesulfonamide has a molecular weight of 316.38 g/mol, XLogP of 1.57, 8 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)-1-(2-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 104624312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).