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

C20H23N3O6S — CID 24789921

IUPAC3-(4-methoxyphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C20H23N3O6S/c1-29-18-6-8-19(9-7-18)30(27,28)15-10-20(24)22-13-11-21(12-14-22)16-2-4-17(5-3-16)23(25)26/h2-9H,10-15H2,1H3
InChIKeyPTWHSMYOXXAYCI-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.12
Rot. Bonds7

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

3-(4-methoxyphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one (PubChem CID 24789921) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
PubChem CID24789921
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Name3-(4-methoxyphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C20H23N3O6S/c1-29-18-6-8-19(9-7-18)30(27,28)15-10-20(24)22-13-11-21(12-14-22)16-2-4-17(5-3-16)23(25)26/h2-9H,10-15H2,1H3
InChIKeyPTWHSMYOXXAYCI-UHFFFAOYSA-N
XLogP2.12
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

2-[(3-Methoxyphenyl)thio]-1-(4-phenylpiperazino)ethan-1-one
CID 2810018
1-(4-Fluorophenyl)-4-{3-[(4-methoxyphenyl)sulfonyl]propanoyl}piperazine
CID 3355141
1-(4-Methoxyphenyl)-4-{3-[(4-methylphenyl)sulfonyl]propanoyl}piperazine
CID 4101950
1-[4-(3-Chlorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one
CID 4112280
N-[3-fluoro-4-(4-methylpiperazino)phenyl]-2-[(4-methoxyphenyl)sulfanyl]acetamide
CID 4342001
1-(4-Methoxyphenyl)-4-{3-[(4-methoxyphenyl)sulfonyl]propanoyl}piperazine
CID 3360806
1-(2-Fluorophenyl)-4-{3-[(4-methoxyphenyl)sulfonyl]propanoyl}piperazine
CID 4117509
1-[4-(4-Methoxyphenyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 938245
1-[4-(4-Methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 2452057
1-[4-[4-[(3-Methoxyphenyl)methylsulfonyl]-2-nitrophenyl]piperazin-1-yl]ethanone
CID 167440230
4-methoxy-N-methyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 1083010
4-Methoxy-N-{3-[4-(p-nitrophenyl)-piperazin-1-yl]-propyl}-benzenesulfonamide
CID 44576914

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-methoxyphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one (CID 24789921) is 3-(4-methoxyphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one is COc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is PTWHSMYOXXAYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-29-18-6-8-19(9-7-18)30(27,28)15-10-20(24)22-13-11-21(12-14-22)16-2-4-17(5-3-16)23(25)26/h2-9H,10-15H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
3-(4-methoxyphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 433.49 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 24789921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).