3-amino-4-(dipropylamino)-5-nitrobenzenesulfonamide

C12H20N4O4S — CID 139594459

IUPAC3-amino-4-(dipropylamino)-5-nitrobenzenesulfonamide
SMILESCCCN(CCC)c1c(N)cc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4S/c1-3-5-15(6-4-2)12-10(13)7-9(21(14,19)20)8-11(12)16(17)18/h7-8H,3-6,13H2,1-2H3,(H2,14,19,20)
InChIKeyBYVXMVKJRLXXIB-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.45
Rot. Bonds7

About 3-amino-4-(dipropylamino)-5-nitrobenzenesulfonamide

3-amino-4-(dipropylamino)-5-nitrobenzenesulfonamide (PubChem CID 139594459) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is 3-amino-4-(dipropylamino)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-(dipropylamino)-5-nitrobenzenesulfonamide
PubChem CID139594459
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC Name3-amino-4-(dipropylamino)-5-nitrobenzenesulfonamide
SMILESCCCN(CCC)c1c(N)cc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4S/c1-3-5-15(6-4-2)12-10(13)7-9(21(14,19)20)8-11(12)16(17)18/h7-8H,3-6,13H2,1-2H3,(H2,14,19,20)
InChIKeyBYVXMVKJRLXXIB-UHFFFAOYSA-N
XLogP1.45
TPSA132.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 3-amino-4-(dipropylamino)-5-nitrobenzenesulfonamide?
The IUPAC name of 3-amino-4-(dipropylamino)-5-nitrobenzenesulfonamide (CID 139594459) is 3-amino-4-(dipropylamino)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-amino-4-(dipropylamino)-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-amino-4-(dipropylamino)-5-nitrobenzenesulfonamide is CCCN(CCC)c1c(N)cc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-amino-4-(dipropylamino)-5-nitrobenzenesulfonamide?
The InChIKey is BYVXMVKJRLXXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-3-5-15(6-4-2)12-10(13)7-9(21(14,19)20)8-11(12)16(17)18/h7-8H,3-6,13H2,1-2H3,(H2,14,19,20).
What are the key properties of 3-amino-4-(dipropylamino)-5-nitrobenzenesulfonamide?
3-amino-4-(dipropylamino)-5-nitrobenzenesulfonamide has a molecular weight of 316.38 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(dipropylamino)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 139594459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).