1-[1-(5-ethoxy-2-ethyl-4-nitrophenyl)piperidin-4-yl]-4-methylsulfonylpiperazine

C20H32N4O5S — CID 59452759

IUPAC1-[1-(5-ethoxy-2-ethyl-4-nitrophenyl)piperidin-4-yl]-4-methylsulfonylpiperazine
SMILESCCOc1cc(N2CCC(N3CCN(S(C)(=O)=O)CC3)CC2)c(CC)cc1[N+](=O)[O-]
InChIInChI=1S/C20H32N4O5S/c1-4-16-14-19(24(25)26)20(29-5-2)15-18(16)22-8-6-17(7-9-22)21-10-12-23(13-11-21)30(3,27)28/h14-15,17H,4-13H2,1-3H3
InChIKeyRAZJYJLPRQSEOU-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.10
Rot. Bonds7

About 1-[1-(5-ethoxy-2-ethyl-4-nitrophenyl)piperidin-4-yl]-4-methylsulfonylpiperazine

1-[1-(5-ethoxy-2-ethyl-4-nitrophenyl)piperidin-4-yl]-4-methylsulfonylpiperazine (PubChem CID 59452759) has the molecular formula C20H32N4O5S and a molecular weight of 440.57 g/mol. Its IUPAC name is 1-[1-(5-ethoxy-2-ethyl-4-nitrophenyl)piperidin-4-yl]-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-[1-(5-ethoxy-2-ethyl-4-nitrophenyl)piperidin-4-yl]-4-methylsulfonylpiperazine
PubChem CID59452759
Molecular FormulaC20H32N4O5S
Molecular Weight440.57 g/mol
Exact Mass440.21
IUPAC Name1-[1-(5-ethoxy-2-ethyl-4-nitrophenyl)piperidin-4-yl]-4-methylsulfonylpiperazine
SMILESCCOc1cc(N2CCC(N3CCN(S(C)(=O)=O)CC3)CC2)c(CC)cc1[N+](=O)[O-]
InChIInChI=1S/C20H32N4O5S/c1-4-16-14-19(24(25)26)20(29-5-2)15-18(16)22-8-6-17(7-9-22)21-10-12-23(13-11-21)30(3,27)28/h14-15,17H,4-13H2,1-3H3
InChIKeyRAZJYJLPRQSEOU-UHFFFAOYSA-N
XLogP2.10
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.10
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

1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine
CID 163617744
CID 163933278
CID 163933278
ethane;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine;methane
CID 167595027
2-ethoxy-5-ethyl-4-[4-(2-methylsulfonylethyl)piperidin-1-yl]aniline
CID 59452666
1-[1-(azetidin-3-yl)piperidin-4-yl]-4-[1-(5-methoxy-2-methyl-4-nitrophenyl)piperidin-4-yl]piperazine
CID 164853481
1-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-(piperidin-4-ylmethyl)piperazine
CID 166095360
1-(3-ethyl-4-nitrophenyl)-4-piperidin-1-ylpiperidine
CID 59452871
1-[1-[2-ethenyl-4-nitro-5-(trifluoromethoxy)phenyl]piperidin-4-yl]-4-methylpiperazine
CID 166872879
1-ethyl-4-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-yl]piperazine
CID 133292746
N,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 24525906
6-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]hex-5-yn-1-ol
CID 174174595
2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]aniline
CID 57416151

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-ethoxy-2-ethyl-4-nitrophenyl)piperidin-4-yl]-4-methylsulfonylpiperazine?
The IUPAC name of 1-[1-(5-ethoxy-2-ethyl-4-nitrophenyl)piperidin-4-yl]-4-methylsulfonylpiperazine (CID 59452759) is 1-[1-(5-ethoxy-2-ethyl-4-nitrophenyl)piperidin-4-yl]-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-[1-(5-ethoxy-2-ethyl-4-nitrophenyl)piperidin-4-yl]-4-methylsulfonylpiperazine?
The canonical SMILES for 1-[1-(5-ethoxy-2-ethyl-4-nitrophenyl)piperidin-4-yl]-4-methylsulfonylpiperazine is CCOc1cc(N2CCC(N3CCN(S(C)(=O)=O)CC3)CC2)c(CC)cc1[N+](=O)[O-].
What is the InChIKey of 1-[1-(5-ethoxy-2-ethyl-4-nitrophenyl)piperidin-4-yl]-4-methylsulfonylpiperazine?
The InChIKey is RAZJYJLPRQSEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O5S/c1-4-16-14-19(24(25)26)20(29-5-2)15-18(16)22-8-6-17(7-9-22)21-10-12-23(13-11-21)30(3,27)28/h14-15,17H,4-13H2,1-3H3.
What are the key properties of 1-[1-(5-ethoxy-2-ethyl-4-nitrophenyl)piperidin-4-yl]-4-methylsulfonylpiperazine?
1-[1-(5-ethoxy-2-ethyl-4-nitrophenyl)piperidin-4-yl]-4-methylsulfonylpiperazine has a molecular weight of 440.57 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-ethoxy-2-ethyl-4-nitrophenyl)piperidin-4-yl]-4-methylsulfonylpiperazine is sourced from PubChem (CID 59452759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).