4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide

C20H26N4O6S — CID 10095298

IUPAC4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide
SMILESCCCCN(CCCC)c1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H26N4O6S/c1-3-5-12-22(13-6-4-2)20-18(23(25)26)14-17(15-19(20)24(27)28)31(29,30)21-16-10-8-7-9-11-16/h7-11,14-15,21H,3-6,12-13H2,1-2H3
InChIKeyFYMAZDOJZUMVIY-UHFFFAOYSA-N
MW450.52 g/mol
LogP4.71
Rot. Bonds12

About 4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide

4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide (PubChem CID 10095298) has the molecular formula C20H26N4O6S and a molecular weight of 450.52 g/mol. Its IUPAC name is 4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide
PubChem CID10095298
Molecular FormulaC20H26N4O6S
Molecular Weight450.52 g/mol
Exact Mass450.16
IUPAC Name4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide
SMILESCCCCN(CCCC)c1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H26N4O6S/c1-3-5-12-22(13-6-4-2)20-18(23(25)26)14-17(15-19(20)24(27)28)31(29,30)21-16-10-8-7-9-11-16/h7-11,14-15,21H,3-6,12-13H2,1-2H3
InChIKeyFYMAZDOJZUMVIY-UHFFFAOYSA-N
XLogP4.71
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.71
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

4-(dipropylamino)-3,5-dinitro-N-pentylbenzenesulfonamide
CID 11774373
methyl N-[4-(dibutylamino)-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate
CID 54528978
3-chloro-4-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 27993527
3-nitro-N-phenyl-4-(3-propan-2-yloxypropylamino)benzenesulfonamide
CID 9110863
4-(dipropylamino)-3,5-dinitro-N-(piperidin-1-ylmethyl)benzenesulfonamide
CID 154121190
4-(2-methoxyethylamino)-3-nitro-N-phenylbenzenesulfonamide
CID 9186192
4-butoxy-N-phenylbenzenesulfonamide
CID 3597057
4-[methyl(2-pyridin-2-ylethyl)amino]-3-nitro-N-phenylbenzenesulfonamide
CID 9282102
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitro-N-phenylbenzenesulfonamide
CID 9186405
4-(2-hydroxyethylsulfanyl)-3-nitro-N-phenylbenzenesulfonamide
CID 9212797
5-(ethylamino)-4-nitro-N-phenylthiophene-2-sulfonamide
CID 80744740
4-[methyl(pyridin-3-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide
CID 9183438

Frequently Asked Questions

What is the IUPAC name of 4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide?
The IUPAC name of 4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide (CID 10095298) is 4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide is CCCCN(CCCC)c1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide?
The InChIKey is FYMAZDOJZUMVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O6S/c1-3-5-12-22(13-6-4-2)20-18(23(25)26)14-17(15-19(20)24(27)28)31(29,30)21-16-10-8-7-9-11-16/h7-11,14-15,21H,3-6,12-13H2,1-2H3.
What are the key properties of 4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide?
4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide has a molecular weight of 450.52 g/mol, XLogP of 4.71, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 10095298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).