N-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine

C17H22F3N3O5S — CID 133305227

IUPACN-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1NC1CCN(CC2CCOC2)CC1
InChIInChI=1S/C17H22F3N3O5S/c18-17(19,20)29(26,27)14-1-2-15(16(9-14)23(24)25)21-13-3-6-22(7-4-13)10-12-5-8-28-11-12/h1-2,9,12-13,21H,3-8,10-11H2
InChIKeyHIHBTAZSTHMGIS-UHFFFAOYSA-N
MW437.44 g/mol
LogP2.80
Rot. Bonds6

About N-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine

N-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine (PubChem CID 133305227) has the molecular formula C17H22F3N3O5S and a molecular weight of 437.44 g/mol. Its IUPAC name is N-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine.

Molecular Properties

Compound NameN-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine
PubChem CID133305227
Molecular FormulaC17H22F3N3O5S
Molecular Weight437.44 g/mol
Exact Mass437.12
IUPAC NameN-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1NC1CCN(CC2CCOC2)CC1
InChIInChI=1S/C17H22F3N3O5S/c18-17(19,20)29(26,27)14-1-2-15(16(9-14)23(24)25)21-13-3-6-22(7-4-13)10-12-5-8-28-11-12/h1-2,9,12-13,21H,3-8,10-11H2
InChIKeyHIHBTAZSTHMGIS-UHFFFAOYSA-N
XLogP2.80
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 52.80
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

N-(2-nitrophenyl)-1-(oxolan-3-ylmethyl)piperidin-4-amine
CID 133305220
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine
CID 133305309
1-(cyclohexylmethyl)-N-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperidin-4-amine
CID 133304069
6-nitro-7-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]-3H-quinazolin-4-one
CID 137271087
N-(3-fluoro-5-methoxy-2-nitrophenyl)-1-(oxolan-3-ylmethyl)piperidin-4-amine
CID 133340517
5-nitro-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]pyridin-2-amine
CID 133305273
N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
CID 52506203
N-(4-bromo-2-nitrophenyl)-1-(oxolan-3-yl)piperidin-4-amine
CID 133381141
N-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-amine
CID 97322617
N-cyclopropyl-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine
CID 133381236
4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9281730
2-(4-nitrophenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]ethanone
CID 96529063

Frequently Asked Questions

What is the IUPAC name of N-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine?
The IUPAC name of N-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine (CID 133305227) is N-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine.
What is the SMILES notation for N-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine?
The canonical SMILES for N-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine is O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1NC1CCN(CC2CCOC2)CC1.
What is the InChIKey of N-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine?
The InChIKey is HIHBTAZSTHMGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O5S/c18-17(19,20)29(26,27)14-1-2-15(16(9-14)23(24)25)21-13-3-6-22(7-4-13)10-12-5-8-28-11-12/h1-2,9,12-13,21H,3-8,10-11H2.
What are the key properties of N-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine?
N-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine has a molecular weight of 437.44 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine is sourced from PubChem (CID 133305227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).