4-methyl-3-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide

C20H26N4O4S — CID 46452675

IUPAC4-methyl-3-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H26N4O4S/c1-16-8-9-19(14-20(16)24(25)26)29(27,28)21-15-17(2)22-10-12-23(13-11-22)18-6-4-3-5-7-18/h3-9,14,17,21H,10-13,15H2,1-2H3
InChIKeyQDLLMULFWAKEBQ-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.39
Rot. Bonds7

About 4-methyl-3-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide

4-methyl-3-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide (PubChem CID 46452675) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
PubChem CID46452675
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Name4-methyl-3-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H26N4O4S/c1-16-8-9-19(14-20(16)24(25)26)29(27,28)21-15-17(2)22-10-12-23(13-11-22)18-6-4-3-5-7-18/h3-9,14,17,21H,10-13,15H2,1-2H3
InChIKeyQDLLMULFWAKEBQ-UHFFFAOYSA-N
XLogP2.39
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.39
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 4-methyl-3-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide?
The IUPAC name of 4-methyl-3-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide (CID 46452675) is 4-methyl-3-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-3-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(C)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide?
The InChIKey is QDLLMULFWAKEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-16-8-9-19(14-20(16)24(25)26)29(27,28)21-15-17(2)22-10-12-23(13-11-22)18-6-4-3-5-7-18/h3-9,14,17,21H,10-13,15H2,1-2H3.
What are the key properties of 4-methyl-3-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide?
4-methyl-3-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide has a molecular weight of 418.52 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 46452675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).