3-(4-methylphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one

C20H23N3O5S — CID 3916444

IUPAC3-(4-methylphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESCc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C20H23N3O5S/c1-16-2-8-19(9-3-16)29(27,28)15-10-20(24)22-13-11-21(12-14-22)17-4-6-18(7-5-17)23(25)26/h2-9H,10-15H2,1H3
InChIKeyJZJDNRSLJALEQO-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.42
Rot. Bonds6

About 3-(4-methylphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one

3-(4-methylphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one (PubChem CID 3916444) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
PubChem CID3916444
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name3-(4-methylphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESCc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C20H23N3O5S/c1-16-2-8-19(9-3-16)29(27,28)15-10-20(24)22-13-11-21(12-14-22)17-4-6-18(7-5-17)23(25)26/h2-9H,10-15H2,1H3
InChIKeyJZJDNRSLJALEQO-UHFFFAOYSA-N
XLogP2.42
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(4-methylphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one (CID 3916444) is 3-(4-methylphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one is Cc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is JZJDNRSLJALEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-16-2-8-19(9-3-16)29(27,28)15-10-20(24)22-13-11-21(12-14-22)17-4-6-18(7-5-17)23(25)26/h2-9H,10-15H2,1H3.
What are the key properties of 3-(4-methylphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
3-(4-methylphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 417.49 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 3916444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).