4-[2-amino-2-(2-fluoro-5-nitrophenyl)propyl]sulfonyl-1-methylpiperidine-4-carbonitrile

C16H21FN4O4S — CID 118662114

IUPAC4-[2-amino-2-(2-fluoro-5-nitrophenyl)propyl]sulfonyl-1-methylpiperidine-4-carbonitrile
SMILESCN1CCC(C#N)(S(=O)(=O)CC(C)(N)c2cc([N+](=O)[O-])ccc2F)CC1
InChIInChI=1S/C16H21FN4O4S/c1-15(19,13-9-12(21(22)23)3-4-14(13)17)11-26(24,25)16(10-18)5-7-20(2)8-6-16/h3-4,9H,5-8,11,19H2,1-2H3
InChIKeyOHNXUGHNSNTDSS-UHFFFAOYSA-N
MW384.43 g/mol
LogP1.31
Rot. Bonds5

About 4-[2-amino-2-(2-fluoro-5-nitrophenyl)propyl]sulfonyl-1-methylpiperidine-4-carbonitrile

4-[2-amino-2-(2-fluoro-5-nitrophenyl)propyl]sulfonyl-1-methylpiperidine-4-carbonitrile (PubChem CID 118662114) has the molecular formula C16H21FN4O4S and a molecular weight of 384.43 g/mol. Its IUPAC name is 4-[2-amino-2-(2-fluoro-5-nitrophenyl)propyl]sulfonyl-1-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[2-amino-2-(2-fluoro-5-nitrophenyl)propyl]sulfonyl-1-methylpiperidine-4-carbonitrile
PubChem CID118662114
Molecular FormulaC16H21FN4O4S
Molecular Weight384.43 g/mol
Exact Mass384.13
IUPAC Name4-[2-amino-2-(2-fluoro-5-nitrophenyl)propyl]sulfonyl-1-methylpiperidine-4-carbonitrile
SMILESCN1CCC(C#N)(S(=O)(=O)CC(C)(N)c2cc([N+](=O)[O-])ccc2F)CC1
InChIInChI=1S/C16H21FN4O4S/c1-15(19,13-9-12(21(22)23)3-4-14(13)17)11-26(24,25)16(10-18)5-7-20(2)8-6-16/h3-4,9H,5-8,11,19H2,1-2H3
InChIKeyOHNXUGHNSNTDSS-UHFFFAOYSA-N
XLogP1.31
TPSA130.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.31
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

2-[S-[(2R)-2-amino-2-(2-fluoro-5-nitrophenyl)propyl]-N-methylsulfinimidoyl]-2-methylpropanenitrile
CID 118672740
2-(2-fluoro-5-nitrophenyl)-2-methylpropanenitrile
CID 83412636
N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]-2-methylpropane-2-sulfinamide
CID 86715945
[[(2R)-1-(2-aminobutan-2-ylsulfonyl)-2-(2-fluoro-5-nitrophenyl)propan-2-yl]amino]-tert-butyl-oxidosulfanium
CID 173482382
1-fluoro-4-nitro-2-(trichloromethyl)benzene
CID 23325896
1-(2-fluoro-5-nitrophenyl)-2-methylpropane-2-sulfonamide
CID 129030640
1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-nitrobenzene-1,2-diamine
CID 107163006
(8R)-8-(2-fluoro-5-nitrophenyl)-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-6-amine
CID 118190065
1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine
CID 22249267
N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline
CID 61167832
N-(1-cyanopropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide
CID 62092809
methyl 3-amino-3-(2-fluoro-5-nitrophenyl)pentanoate
CID 67234927

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-2-(2-fluoro-5-nitrophenyl)propyl]sulfonyl-1-methylpiperidine-4-carbonitrile?
The IUPAC name of 4-[2-amino-2-(2-fluoro-5-nitrophenyl)propyl]sulfonyl-1-methylpiperidine-4-carbonitrile (CID 118662114) is 4-[2-amino-2-(2-fluoro-5-nitrophenyl)propyl]sulfonyl-1-methylpiperidine-4-carbonitrile.
What is the SMILES notation for 4-[2-amino-2-(2-fluoro-5-nitrophenyl)propyl]sulfonyl-1-methylpiperidine-4-carbonitrile?
The canonical SMILES for 4-[2-amino-2-(2-fluoro-5-nitrophenyl)propyl]sulfonyl-1-methylpiperidine-4-carbonitrile is CN1CCC(C#N)(S(=O)(=O)CC(C)(N)c2cc([N+](=O)[O-])ccc2F)CC1.
What is the InChIKey of 4-[2-amino-2-(2-fluoro-5-nitrophenyl)propyl]sulfonyl-1-methylpiperidine-4-carbonitrile?
The InChIKey is OHNXUGHNSNTDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O4S/c1-15(19,13-9-12(21(22)23)3-4-14(13)17)11-26(24,25)16(10-18)5-7-20(2)8-6-16/h3-4,9H,5-8,11,19H2,1-2H3.
What are the key properties of 4-[2-amino-2-(2-fluoro-5-nitrophenyl)propyl]sulfonyl-1-methylpiperidine-4-carbonitrile?
4-[2-amino-2-(2-fluoro-5-nitrophenyl)propyl]sulfonyl-1-methylpiperidine-4-carbonitrile has a molecular weight of 384.43 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-2-(2-fluoro-5-nitrophenyl)propyl]sulfonyl-1-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 118662114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).