1-cyclopropylsulfonyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine

C15H18F3N3O4S — CID 133348555

IUPAC1-cyclopropylsulfonyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
SMILESO=[N+]([O-])c1ccc(NC2CCN(S(=O)(=O)C3CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C15H18F3N3O4S/c16-15(17,18)13-9-11(1-4-14(13)21(22)23)19-10-5-7-20(8-6-10)26(24,25)12-2-3-12/h1,4,9-10,12,19H,2-3,5-8H2
InChIKeyIYLRLLXYWWQTOQ-UHFFFAOYSA-N
MW393.39 g/mol
LogP2.98
Rot. Bonds5

About 1-cyclopropylsulfonyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine

1-cyclopropylsulfonyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine (PubChem CID 133348555) has the molecular formula C15H18F3N3O4S and a molecular weight of 393.39 g/mol. Its IUPAC name is 1-cyclopropylsulfonyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine.

Molecular Properties

Compound Name1-cyclopropylsulfonyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
PubChem CID133348555
Molecular FormulaC15H18F3N3O4S
Molecular Weight393.39 g/mol
Exact Mass393.10
IUPAC Name1-cyclopropylsulfonyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
SMILESO=[N+]([O-])c1ccc(NC2CCN(S(=O)(=O)C3CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C15H18F3N3O4S/c16-15(17,18)13-9-11(1-4-14(13)21(22)23)19-10-5-7-20(8-6-10)26(24,25)12-2-3-12/h1,4,9-10,12,19H,2-3,5-8H2
InChIKeyIYLRLLXYWWQTOQ-UHFFFAOYSA-N
XLogP2.98
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 91028767
1-cyclopropylsulfonyl-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperidin-4-amine
CID 133348549
1-[2-(4-butylpiperazin-1-yl)ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine;methane
CID 159243782
[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174841364
1-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine
CID 61211812
N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine
CID 63319110
1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethylsulfonyl]-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 58576253
methane;1-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]sulfonylethyl]piperazin-1-yl]pentan-1-one
CID 159827096
2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde
CID 130250385
[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate
CID 151649704
N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]formamide
CID 87179646
[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-[(1S,3R)-3-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methanone
CID 58576359

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylsulfonyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine?
The IUPAC name of 1-cyclopropylsulfonyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine (CID 133348555) is 1-cyclopropylsulfonyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine.
What is the SMILES notation for 1-cyclopropylsulfonyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine?
The canonical SMILES for 1-cyclopropylsulfonyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine is O=[N+]([O-])c1ccc(NC2CCN(S(=O)(=O)C3CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 1-cyclopropylsulfonyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine?
The InChIKey is IYLRLLXYWWQTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O4S/c16-15(17,18)13-9-11(1-4-14(13)21(22)23)19-10-5-7-20(8-6-10)26(24,25)12-2-3-12/h1,4,9-10,12,19H,2-3,5-8H2.
What are the key properties of 1-cyclopropylsulfonyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine?
1-cyclopropylsulfonyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine has a molecular weight of 393.39 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylsulfonyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine is sourced from PubChem (CID 133348555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).