3-nitro-4-(4-propylpiperazin-1-yl)benzenesulfonamide

C13H20N4O4S — CID 4841448

IUPAC3-nitro-4-(4-propylpiperazin-1-yl)benzenesulfonamide
SMILESCCCN1CCN(c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H20N4O4S/c1-2-5-15-6-8-16(9-7-15)12-4-3-11(22(14,20)21)10-13(12)17(18)19/h3-4,10H,2,5-9H2,1H3,(H2,14,20,21)
InChIKeyMEZNBFDLPYOWNV-UHFFFAOYSA-N
MW328.39 g/mol
LogP0.77
Rot. Bonds5

About 3-nitro-4-(4-propylpiperazin-1-yl)benzenesulfonamide

3-nitro-4-(4-propylpiperazin-1-yl)benzenesulfonamide (PubChem CID 4841448) has the molecular formula C13H20N4O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is 3-nitro-4-(4-propylpiperazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-4-(4-propylpiperazin-1-yl)benzenesulfonamide
PubChem CID4841448
Molecular FormulaC13H20N4O4S
Molecular Weight328.39 g/mol
Exact Mass328.12
IUPAC Name3-nitro-4-(4-propylpiperazin-1-yl)benzenesulfonamide
SMILESCCCN1CCN(c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H20N4O4S/c1-2-5-15-6-8-16(9-7-15)12-4-3-11(22(14,20)21)10-13(12)17(18)19/h3-4,10H,2,5-9H2,1H3,(H2,14,20,21)
InChIKeyMEZNBFDLPYOWNV-UHFFFAOYSA-N
XLogP0.77
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-nitro-4-(4-propylpiperazin-1-yl)benzenesulfonamide?
The IUPAC name of 3-nitro-4-(4-propylpiperazin-1-yl)benzenesulfonamide (CID 4841448) is 3-nitro-4-(4-propylpiperazin-1-yl)benzenesulfonamide.
What is the SMILES notation for 3-nitro-4-(4-propylpiperazin-1-yl)benzenesulfonamide?
The canonical SMILES for 3-nitro-4-(4-propylpiperazin-1-yl)benzenesulfonamide is CCCN1CCN(c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-nitro-4-(4-propylpiperazin-1-yl)benzenesulfonamide?
The InChIKey is MEZNBFDLPYOWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4S/c1-2-5-15-6-8-16(9-7-15)12-4-3-11(22(14,20)21)10-13(12)17(18)19/h3-4,10H,2,5-9H2,1H3,(H2,14,20,21).
What are the key properties of 3-nitro-4-(4-propylpiperazin-1-yl)benzenesulfonamide?
3-nitro-4-(4-propylpiperazin-1-yl)benzenesulfonamide has a molecular weight of 328.39 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(4-propylpiperazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 4841448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).