4-(dipropylamino)-3,5-dinitro-N-pentylbenzenesulfonamide

C17H28N4O6S — CID 11774373

IUPAC4-(dipropylamino)-3,5-dinitro-N-pentylbenzenesulfonamide
SMILESCCCCCNS(=O)(=O)c1cc([N+](=O)[O-])c(N(CCC)CCC)c([N+](=O)[O-])c1
InChIInChI=1S/C17H28N4O6S/c1-4-7-8-9-18-28(26,27)14-12-15(20(22)23)17(16(13-14)21(24)25)19(10-5-2)11-6-3/h12-13,18H,4-11H2,1-3H3
InChIKeyUOAYHICWJSTYNF-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.60
Rot. Bonds13

About 4-(dipropylamino)-3,5-dinitro-N-pentylbenzenesulfonamide

4-(dipropylamino)-3,5-dinitro-N-pentylbenzenesulfonamide (PubChem CID 11774373) has the molecular formula C17H28N4O6S and a molecular weight of 416.50 g/mol. Its IUPAC name is 4-(dipropylamino)-3,5-dinitro-N-pentylbenzenesulfonamide.

Molecular Properties

Compound Name4-(dipropylamino)-3,5-dinitro-N-pentylbenzenesulfonamide
PubChem CID11774373
Molecular FormulaC17H28N4O6S
Molecular Weight416.50 g/mol
Exact Mass416.17
IUPAC Name4-(dipropylamino)-3,5-dinitro-N-pentylbenzenesulfonamide
SMILESCCCCCNS(=O)(=O)c1cc([N+](=O)[O-])c(N(CCC)CCC)c([N+](=O)[O-])c1
InChIInChI=1S/C17H28N4O6S/c1-4-7-8-9-18-28(26,27)14-12-15(20(22)23)17(16(13-14)21(24)25)19(10-5-2)11-6-3/h12-13,18H,4-11H2,1-3H3
InChIKeyUOAYHICWJSTYNF-UHFFFAOYSA-N
XLogP3.60
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(piperidin-1-ylmethyl)benzenesulfonamide
CID 154121190
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide
CID 10095298
N-butyl-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142157
methyl N-[4-(dipropylamino)-3,5-dinitrophenyl]sulfonyl-N-propylcarbamate
CID 54572253
3-nitro-N-octylbenzenesulfonamide
CID 19681347
N-butyl-3-nitro-4-piperidin-1-ylbenzenesulfonamide
CID 21205326
methyl N-[4-(dibutylamino)-3,5-dinitrophenyl]sulfonyl-N-methylcarbamate
CID 54528978
5-(methylamino)-2-nitro-N-pentylbenzenesulfonamide
CID 62162640
2-amino-5-nitro-N-pentylpyridine-4-sulfonamide
CID 67636553
N-[3-(dimethylamino)propyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421814
2-(dipropylamino)-1,3-dinitro-5-(sulfinatoamino)benzene
CID 54538994

Frequently Asked Questions

What is the IUPAC name of 4-(dipropylamino)-3,5-dinitro-N-pentylbenzenesulfonamide?
The IUPAC name of 4-(dipropylamino)-3,5-dinitro-N-pentylbenzenesulfonamide (CID 11774373) is 4-(dipropylamino)-3,5-dinitro-N-pentylbenzenesulfonamide.
What is the SMILES notation for 4-(dipropylamino)-3,5-dinitro-N-pentylbenzenesulfonamide?
The canonical SMILES for 4-(dipropylamino)-3,5-dinitro-N-pentylbenzenesulfonamide is CCCCCNS(=O)(=O)c1cc([N+](=O)[O-])c(N(CCC)CCC)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(dipropylamino)-3,5-dinitro-N-pentylbenzenesulfonamide?
The InChIKey is UOAYHICWJSTYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O6S/c1-4-7-8-9-18-28(26,27)14-12-15(20(22)23)17(16(13-14)21(24)25)19(10-5-2)11-6-3/h12-13,18H,4-11H2,1-3H3.
What are the key properties of 4-(dipropylamino)-3,5-dinitro-N-pentylbenzenesulfonamide?
4-(dipropylamino)-3,5-dinitro-N-pentylbenzenesulfonamide has a molecular weight of 416.50 g/mol, XLogP of 3.60, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dipropylamino)-3,5-dinitro-N-pentylbenzenesulfonamide is sourced from PubChem (CID 11774373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).