N-[2-(difluoromethoxy)-4-nitrophenyl]-1-ethylsulfonylpiperidin-4-amine

C14H19F2N3O5S — CID 133468119

IUPACN-[2-(difluoromethoxy)-4-nitrophenyl]-1-ethylsulfonylpiperidin-4-amine
SMILESCCS(=O)(=O)N1CCC(Nc2ccc([N+](=O)[O-])cc2OC(F)F)CC1
InChIInChI=1S/C14H19F2N3O5S/c1-2-25(22,23)18-7-5-10(6-8-18)17-12-4-3-11(19(20)21)9-13(12)24-14(15)16/h3-4,9-10,14,17H,2,5-8H2,1H3
InChIKeyQXWIUCJDVKJARZ-UHFFFAOYSA-N
MW379.39 g/mol
LogP2.42
Rot. Bonds7

About N-[2-(difluoromethoxy)-4-nitrophenyl]-1-ethylsulfonylpiperidin-4-amine

N-[2-(difluoromethoxy)-4-nitrophenyl]-1-ethylsulfonylpiperidin-4-amine (PubChem CID 133468119) has the molecular formula C14H19F2N3O5S and a molecular weight of 379.39 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)-4-nitrophenyl]-1-ethylsulfonylpiperidin-4-amine.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)-4-nitrophenyl]-1-ethylsulfonylpiperidin-4-amine
PubChem CID133468119
Molecular FormulaC14H19F2N3O5S
Molecular Weight379.39 g/mol
Exact Mass379.10
IUPAC NameN-[2-(difluoromethoxy)-4-nitrophenyl]-1-ethylsulfonylpiperidin-4-amine
SMILESCCS(=O)(=O)N1CCC(Nc2ccc([N+](=O)[O-])cc2OC(F)F)CC1
InChIInChI=1S/C14H19F2N3O5S/c1-2-25(22,23)18-7-5-10(6-8-18)17-12-4-3-11(19(20)21)9-13(12)24-14(15)16/h3-4,9-10,14,17H,2,5-8H2,1H3
InChIKeyQXWIUCJDVKJARZ-UHFFFAOYSA-N
XLogP2.42
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[4-[2-(difluoromethoxy)-4-nitroanilino]piperidin-1-yl]-(furan-2-yl)methanone
CID 133468016
N-[1-[2-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanesulfonamide
CID 133467929
1-cyclopropylsulfonyl-N-(2-methyl-4-nitrophenyl)piperidin-4-amine
CID 133348599
(3S)-N-[2-(difluoromethoxy)-5-nitrophenyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 51956527
N-(2-nitrophenyl)-1-propylsulfonylpiperidin-4-amine
CID 60503125
N-[2-[2-(difluoromethoxy)-4-nitroanilino]ethyl]acetamide
CID 133467157
5-nitro-N-(1-propylsulfonylpiperidin-4-yl)pyridin-2-amine
CID 47053949
1-ethyl-N-(2-fluoro-4-nitrophenyl)azepan-4-amine
CID 65073343
N-(2-methoxy-4-nitrophenyl)-1-[(3-methylphenyl)methyl]piperidin-4-amine
CID 4646578
N-(2,5-dimethoxyphenyl)-1-ethylsulfonylpiperidin-4-amine
CID 3330886
1-[3-nitro-4-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]ethanone
CID 60503058
[4-(2-methoxy-4-nitroanilino)piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 5131579

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)-4-nitrophenyl]-1-ethylsulfonylpiperidin-4-amine?
The IUPAC name of N-[2-(difluoromethoxy)-4-nitrophenyl]-1-ethylsulfonylpiperidin-4-amine (CID 133468119) is N-[2-(difluoromethoxy)-4-nitrophenyl]-1-ethylsulfonylpiperidin-4-amine.
What is the SMILES notation for N-[2-(difluoromethoxy)-4-nitrophenyl]-1-ethylsulfonylpiperidin-4-amine?
The canonical SMILES for N-[2-(difluoromethoxy)-4-nitrophenyl]-1-ethylsulfonylpiperidin-4-amine is CCS(=O)(=O)N1CCC(Nc2ccc([N+](=O)[O-])cc2OC(F)F)CC1.
What is the InChIKey of N-[2-(difluoromethoxy)-4-nitrophenyl]-1-ethylsulfonylpiperidin-4-amine?
The InChIKey is QXWIUCJDVKJARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O5S/c1-2-25(22,23)18-7-5-10(6-8-18)17-12-4-3-11(19(20)21)9-13(12)24-14(15)16/h3-4,9-10,14,17H,2,5-8H2,1H3.
What are the key properties of N-[2-(difluoromethoxy)-4-nitrophenyl]-1-ethylsulfonylpiperidin-4-amine?
N-[2-(difluoromethoxy)-4-nitrophenyl]-1-ethylsulfonylpiperidin-4-amine has a molecular weight of 379.39 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethoxy)-4-nitrophenyl]-1-ethylsulfonylpiperidin-4-amine is sourced from PubChem (CID 133468119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).