N-[4-(hydroxymethyl)phenyl]-N-methyl-2,4-dinitrobenzenesulfonamide

C14H13N3O7S — CID 121335665

IUPACN-[4-(hydroxymethyl)phenyl]-N-methyl-2,4-dinitrobenzenesulfonamide
SMILESCN(c1ccc(CO)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O7S/c1-15(11-4-2-10(9-18)3-5-11)25(23,24)14-7-6-12(16(19)20)8-13(14)17(21)22/h2-8,18H,9H2,1H3
InChIKeyDPHPZZGSJICYOB-UHFFFAOYSA-N
MW367.34 g/mol
LogP1.82
Rot. Bonds6

About N-[4-(hydroxymethyl)phenyl]-N-methyl-2,4-dinitrobenzenesulfonamide

N-[4-(hydroxymethyl)phenyl]-N-methyl-2,4-dinitrobenzenesulfonamide (PubChem CID 121335665) has the molecular formula C14H13N3O7S and a molecular weight of 367.34 g/mol. Its IUPAC name is N-[4-(hydroxymethyl)phenyl]-N-methyl-2,4-dinitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(hydroxymethyl)phenyl]-N-methyl-2,4-dinitrobenzenesulfonamide
PubChem CID121335665
Molecular FormulaC14H13N3O7S
Molecular Weight367.34 g/mol
Exact Mass367.05
IUPAC NameN-[4-(hydroxymethyl)phenyl]-N-methyl-2,4-dinitrobenzenesulfonamide
SMILESCN(c1ccc(CO)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O7S/c1-15(11-4-2-10(9-18)3-5-11)25(23,24)14-7-6-12(16(19)20)8-13(14)17(21)22/h2-8,18H,9H2,1H3
InChIKeyDPHPZZGSJICYOB-UHFFFAOYSA-N
XLogP1.82
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-(bromomethyl)phenyl]-N-methyl-2,4-dinitrobenzenesulfonamide;4-[[tert-butyl(dimethyl)silyl]oxymethyl]aniline;N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-N-methyl-2,4-dinitrobenzenesulfonamide;tert-butyl-[(4-ethylphenyl)methoxy]-dimethylsilane;2,4-dinitrobenzenesulfonyl chloride;N-[4-(hydroxymethyl)phenyl]-N-methyl-2,4-dinitrobenzenesulfonamide
CID 157493333
4-(2,4-dinitrophenyl)sulfonyl-N,N-dimethylaniline
CID 4661592
N,2-dimethyl-5-nitro-N-phenylbenzenesulfonamide
CID 2920408
2-(hydroxymethyl)-N,N-dimethyl-5-nitrobenzenesulfonamide
CID 162727781
methyl 4-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 100538012
2-(N-methyl-2,4-dinitroanilino)acetate
CID 7099160
N-(3-chloro-4-methylphenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 100538866
(2,4-dinitrophenyl)sulfonylazanide;yttrium
CID 58710597
2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene
CID 611987
N-benzyl-N-[3-(N-(2,4-dinitrophenyl)sulfonyl-4-methoxyanilino)propyl]-2,4-dinitrobenzenesulfonamide
CID 74223392
N-[4-(hydroxymethyl)phenyl]-4-methyl-2-nitrobenzenesulfonamide
CID 90841659
4-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]benzonitrile
CID 62980818

Frequently Asked Questions

What is the IUPAC name of N-[4-(hydroxymethyl)phenyl]-N-methyl-2,4-dinitrobenzenesulfonamide?
The IUPAC name of N-[4-(hydroxymethyl)phenyl]-N-methyl-2,4-dinitrobenzenesulfonamide (CID 121335665) is N-[4-(hydroxymethyl)phenyl]-N-methyl-2,4-dinitrobenzenesulfonamide.
What is the SMILES notation for N-[4-(hydroxymethyl)phenyl]-N-methyl-2,4-dinitrobenzenesulfonamide?
The canonical SMILES for N-[4-(hydroxymethyl)phenyl]-N-methyl-2,4-dinitrobenzenesulfonamide is CN(c1ccc(CO)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[4-(hydroxymethyl)phenyl]-N-methyl-2,4-dinitrobenzenesulfonamide?
The InChIKey is DPHPZZGSJICYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O7S/c1-15(11-4-2-10(9-18)3-5-11)25(23,24)14-7-6-12(16(19)20)8-13(14)17(21)22/h2-8,18H,9H2,1H3.
What are the key properties of N-[4-(hydroxymethyl)phenyl]-N-methyl-2,4-dinitrobenzenesulfonamide?
N-[4-(hydroxymethyl)phenyl]-N-methyl-2,4-dinitrobenzenesulfonamide has a molecular weight of 367.34 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hydroxymethyl)phenyl]-N-methyl-2,4-dinitrobenzenesulfonamide is sourced from PubChem (CID 121335665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).