1-[2-(4-butylpiperazin-1-yl)ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine;methane

C23H38F3N5O4S — CID 159243782

IUPAC1-[2-(4-butylpiperazin-1-yl)ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine;methane
SMILESC.CCCCN1CCN(CCS(=O)(=O)N2CCC(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C22H34F3N5O4S.CH4/c1-2-3-8-27-11-13-28(14-12-27)15-16-35(33,34)29-9-6-18(7-10-29)26-19-4-5-21(30(31)32)20(17-19)22(23,24)25;/h4-5,17-18,26H,2-3,6-16H2,1H3;1H4
InChIKeyKUKQGVDGGPKNAF-UHFFFAOYSA-N
MW537.65 g/mol
LogP3.87
Rot. Bonds10

About 1-[2-(4-butylpiperazin-1-yl)ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine;methane

1-[2-(4-butylpiperazin-1-yl)ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine;methane (PubChem CID 159243782) has the molecular formula C23H38F3N5O4S and a molecular weight of 537.65 g/mol. Its IUPAC name is 1-[2-(4-butylpiperazin-1-yl)ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine;methane.

Molecular Properties

Compound Name1-[2-(4-butylpiperazin-1-yl)ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine;methane
PubChem CID159243782
Molecular FormulaC23H38F3N5O4S
Molecular Weight537.65 g/mol
Exact Mass537.26
IUPAC Name1-[2-(4-butylpiperazin-1-yl)ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine;methane
SMILESC.CCCCN1CCN(CCS(=O)(=O)N2CCC(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C22H34F3N5O4S.CH4/c1-2-3-8-27-11-13-28(14-12-27)15-16-35(33,34)29-9-6-18(7-10-29)26-19-4-5-21(30(31)32)20(17-19)22(23,24)25;/h4-5,17-18,26H,2-3,6-16H2,1H3;1H4
InChIKeyKUKQGVDGGPKNAF-UHFFFAOYSA-N
XLogP3.87
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.65
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

methane;1-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]sulfonylethyl]piperazin-1-yl]pentan-1-one
CID 159827096
1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 58576253
1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 91028767
1-cyclopropylsulfonyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 133348555
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-piperazin-1-ylbutan-1-one
CID 70845307
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 58576421
4-[4-(3-methylphenyl)piperazin-1-yl]-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]butan-1-one
CID 58576438
1-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine
CID 61211812
4-nitro-N-[4-[[2-(4-propylpiperazin-1-yl)-4-pyridinyl]oxy]cyclohexyl]-3-(trifluoromethyl)aniline
CID 134166861
2-nitro-5-[(1-propylpiperidin-4-yl)amino]benzonitrile
CID 115500253
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-3-[4-(4-propylphenyl)piperidin-1-yl]propan-1-one
CID 58576800
[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174841364

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butylpiperazin-1-yl)ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine;methane?
The IUPAC name of 1-[2-(4-butylpiperazin-1-yl)ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine;methane (CID 159243782) is 1-[2-(4-butylpiperazin-1-yl)ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine;methane.
What is the SMILES notation for 1-[2-(4-butylpiperazin-1-yl)ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine;methane?
The canonical SMILES for 1-[2-(4-butylpiperazin-1-yl)ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine;methane is C.CCCCN1CCN(CCS(=O)(=O)N2CCC(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of 1-[2-(4-butylpiperazin-1-yl)ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine;methane?
The InChIKey is KUKQGVDGGPKNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F3N5O4S.CH4/c1-2-3-8-27-11-13-28(14-12-27)15-16-35(33,34)29-9-6-18(7-10-29)26-19-4-5-21(30(31)32)20(17-19)22(23,24)25;/h4-5,17-18,26H,2-3,6-16H2,1H3;1H4.
What are the key properties of 1-[2-(4-butylpiperazin-1-yl)ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine;methane?
1-[2-(4-butylpiperazin-1-yl)ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine;methane has a molecular weight of 537.65 g/mol, XLogP of 3.87, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butylpiperazin-1-yl)ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine;methane is sourced from PubChem (CID 159243782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).