4-(2,4-dinitrophenyl)sulfonyl-N,N-dimethylaniline

C14H13N3O6S — CID 4661592

IUPAC4-(2,4-dinitrophenyl)sulfonyl-N,N-dimethylaniline
SMILESCN(C)c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O6S/c1-15(2)10-3-6-12(7-4-10)24(22,23)14-8-5-11(16(18)19)9-13(14)17(20)21/h3-9H,1-2H3
InChIKeyXOAUYJHFDRYQFT-UHFFFAOYSA-N
MW351.34 g/mol
LogP2.40
Rot. Bonds5

About 4-(2,4-dinitrophenyl)sulfonyl-N,N-dimethylaniline

4-(2,4-dinitrophenyl)sulfonyl-N,N-dimethylaniline (PubChem CID 4661592) has the molecular formula C14H13N3O6S and a molecular weight of 351.34 g/mol. Its IUPAC name is 4-(2,4-dinitrophenyl)sulfonyl-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(2,4-dinitrophenyl)sulfonyl-N,N-dimethylaniline
PubChem CID4661592
Molecular FormulaC14H13N3O6S
Molecular Weight351.34 g/mol
Exact Mass351.05
IUPAC Name4-(2,4-dinitrophenyl)sulfonyl-N,N-dimethylaniline
SMILESCN(C)c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O6S/c1-15(2)10-3-6-12(7-4-10)24(22,23)14-8-5-11(16(18)19)9-13(14)17(20)21/h3-9H,1-2H3
InChIKeyXOAUYJHFDRYQFT-UHFFFAOYSA-N
XLogP2.40
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 52.40
H-Bond Donors ≤ 50
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

2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene
CID 611987
2-(2,4-dinitrophenyl)sulfonylnaphthalene
CID 3090496
2-(4-aminophenyl)sulfonyl-N,N-dimethyl-5-nitroaniline
CID 19912926
N-[4-(hydroxymethyl)phenyl]-N-methyl-2,4-dinitrobenzenesulfonamide
CID 121335665
4-[(Z)-2-(2,4-dinitrophenyl)ethenyl]-N,N-dimethylaniline
CID 92907800
(2,4-dinitrophenyl)sulfonylazanide;yttrium
CID 58710597
3-bromo-N,N-dimethyl-5-(4-nitrophenyl)sulfonylaniline
CID 19605486
2-(2,4-dinitrophenyl)sulfonylbenzene-1,3-diamine
CID 175087737
1-(2,4-dinitrophenyl)sulfonyl-2,4-dinitrobenzene;1-phenylethanone
CID 87931041
iodo 2,4-dinitrobenzenesulfonate
CID 141193318
2,4-dinitrobenzenesulfonohydrazide
CID 12561635
2,4-dinitro-1-(trinitromethylsulfonyl)benzene
CID 71443667

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dinitrophenyl)sulfonyl-N,N-dimethylaniline?
The IUPAC name of 4-(2,4-dinitrophenyl)sulfonyl-N,N-dimethylaniline (CID 4661592) is 4-(2,4-dinitrophenyl)sulfonyl-N,N-dimethylaniline.
What is the SMILES notation for 4-(2,4-dinitrophenyl)sulfonyl-N,N-dimethylaniline?
The canonical SMILES for 4-(2,4-dinitrophenyl)sulfonyl-N,N-dimethylaniline is CN(C)c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(2,4-dinitrophenyl)sulfonyl-N,N-dimethylaniline?
The InChIKey is XOAUYJHFDRYQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O6S/c1-15(2)10-3-6-12(7-4-10)24(22,23)14-8-5-11(16(18)19)9-13(14)17(20)21/h3-9H,1-2H3.
What are the key properties of 4-(2,4-dinitrophenyl)sulfonyl-N,N-dimethylaniline?
4-(2,4-dinitrophenyl)sulfonyl-N,N-dimethylaniline has a molecular weight of 351.34 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dinitrophenyl)sulfonyl-N,N-dimethylaniline is sourced from PubChem (CID 4661592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).