4-methoxy-N-[3-[4-(4-nitrophenyl)piperazin-1-yl]propyl]benzenesulfonamide

C20H26N4O5S — CID 44576914

IUPAC4-methoxy-N-[3-[4-(4-nitrophenyl)piperazin-1-yl]propyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C20H26N4O5S/c1-29-19-7-9-20(10-8-19)30(27,28)21-11-2-12-22-13-15-23(16-14-22)17-3-5-18(6-4-17)24(25)26/h3-10,21H,2,11-16H2,1H3
InChIKeyXGUBAZOFXNMZNE-UHFFFAOYSA-N
MW434.52 g/mol
LogP2.09
Rot. Bonds9

About 4-methoxy-N-[3-[4-(4-nitrophenyl)piperazin-1-yl]propyl]benzenesulfonamide

4-methoxy-N-[3-[4-(4-nitrophenyl)piperazin-1-yl]propyl]benzenesulfonamide (PubChem CID 44576914) has the molecular formula C20H26N4O5S and a molecular weight of 434.52 g/mol. Its IUPAC name is 4-methoxy-N-[3-[4-(4-nitrophenyl)piperazin-1-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[3-[4-(4-nitrophenyl)piperazin-1-yl]propyl]benzenesulfonamide
PubChem CID44576914
Molecular FormulaC20H26N4O5S
Molecular Weight434.52 g/mol
Exact Mass434.16
IUPAC Name4-methoxy-N-[3-[4-(4-nitrophenyl)piperazin-1-yl]propyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C20H26N4O5S/c1-29-19-7-9-20(10-8-19)30(27,28)21-11-2-12-22-13-15-23(16-14-22)17-3-5-18(6-4-17)24(25)26/h3-10,21H,2,11-16H2,1H3
InChIKeyXGUBAZOFXNMZNE-UHFFFAOYSA-N
XLogP2.09
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-[4-(4-nitrophenyl)piperazin-1-yl]propyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[3-[4-(4-nitrophenyl)piperazin-1-yl]propyl]benzenesulfonamide (CID 44576914) is 4-methoxy-N-[3-[4-(4-nitrophenyl)piperazin-1-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[3-[4-(4-nitrophenyl)piperazin-1-yl]propyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[3-[4-(4-nitrophenyl)piperazin-1-yl]propyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of 4-methoxy-N-[3-[4-(4-nitrophenyl)piperazin-1-yl]propyl]benzenesulfonamide?
The InChIKey is XGUBAZOFXNMZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5S/c1-29-19-7-9-20(10-8-19)30(27,28)21-11-2-12-22-13-15-23(16-14-22)17-3-5-18(6-4-17)24(25)26/h3-10,21H,2,11-16H2,1H3.
What are the key properties of 4-methoxy-N-[3-[4-(4-nitrophenyl)piperazin-1-yl]propyl]benzenesulfonamide?
4-methoxy-N-[3-[4-(4-nitrophenyl)piperazin-1-yl]propyl]benzenesulfonamide has a molecular weight of 434.52 g/mol, XLogP of 2.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[3-[4-(4-nitrophenyl)piperazin-1-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 44576914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).