4-(dipropylamino)-3,5-dinitrobenzenesulfonamide

C12H18N4O6S — CID 29393

IUPAC4-(dipropylamino)-3,5-dinitrobenzenesulfonamide
SMILESCCCN(CCC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)
InChIKeyUNAHYJYOSSSJHH-UHFFFAOYSA-N
MW346.37 g/mol
LogP1.78
Rot. Bonds8

About 4-(dipropylamino)-3,5-dinitrobenzenesulfonamide

4-(dipropylamino)-3,5-dinitrobenzenesulfonamide (PubChem CID 29393) has the molecular formula C12H18N4O6S and a molecular weight of 346.37 g/mol. Its IUPAC name is 4-(dipropylamino)-3,5-dinitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(dipropylamino)-3,5-dinitrobenzenesulfonamide
PubChem CID29393
Molecular FormulaC12H18N4O6S
Molecular Weight346.37 g/mol
Exact Mass346.09
IUPAC Name4-(dipropylamino)-3,5-dinitrobenzenesulfonamide
SMILESCCCN(CCC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)
InChIKeyUNAHYJYOSSSJHH-UHFFFAOYSA-N
XLogP1.78
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 51.78
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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Frequently Asked Questions

What is the IUPAC name of 4-(dipropylamino)-3,5-dinitrobenzenesulfonamide?
The IUPAC name of 4-(dipropylamino)-3,5-dinitrobenzenesulfonamide (CID 29393) is 4-(dipropylamino)-3,5-dinitrobenzenesulfonamide.
What is the SMILES notation for 4-(dipropylamino)-3,5-dinitrobenzenesulfonamide?
The canonical SMILES for 4-(dipropylamino)-3,5-dinitrobenzenesulfonamide is CCCN(CCC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(dipropylamino)-3,5-dinitrobenzenesulfonamide?
The InChIKey is UNAHYJYOSSSJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22).
What are the key properties of 4-(dipropylamino)-3,5-dinitrobenzenesulfonamide?
4-(dipropylamino)-3,5-dinitrobenzenesulfonamide has a molecular weight of 346.37 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dipropylamino)-3,5-dinitrobenzenesulfonamide is sourced from PubChem (CID 29393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).