2-amino-5-fluoro-3-nitro-N-(1-propylsulfonylpiperidin-4-yl)benzamide

C15H21FN4O5S — CID 55820931

IUPAC2-amino-5-fluoro-3-nitro-N-(1-propylsulfonylpiperidin-4-yl)benzamide
SMILESCCCS(=O)(=O)N1CCC(NC(=O)c2cc(F)cc([N+](=O)[O-])c2N)CC1
InChIInChI=1S/C15H21FN4O5S/c1-2-7-26(24,25)19-5-3-11(4-6-19)18-15(21)12-8-10(16)9-13(14(12)17)20(22)23/h8-9,11H,2-7,17H2,1H3,(H,18,21)
InChIKeyJYHSSOUHHMDDDW-UHFFFAOYSA-N
MW388.42 g/mol
LogP1.25
Rot. Bonds6

About 2-amino-5-fluoro-3-nitro-N-(1-propylsulfonylpiperidin-4-yl)benzamide

2-amino-5-fluoro-3-nitro-N-(1-propylsulfonylpiperidin-4-yl)benzamide (PubChem CID 55820931) has the molecular formula C15H21FN4O5S and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-amino-5-fluoro-3-nitro-N-(1-propylsulfonylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name2-amino-5-fluoro-3-nitro-N-(1-propylsulfonylpiperidin-4-yl)benzamide
PubChem CID55820931
Molecular FormulaC15H21FN4O5S
Molecular Weight388.42 g/mol
Exact Mass388.12
IUPAC Name2-amino-5-fluoro-3-nitro-N-(1-propylsulfonylpiperidin-4-yl)benzamide
SMILESCCCS(=O)(=O)N1CCC(NC(=O)c2cc(F)cc([N+](=O)[O-])c2N)CC1
InChIInChI=1S/C15H21FN4O5S/c1-2-7-26(24,25)19-5-3-11(4-6-19)18-15(21)12-8-10(16)9-13(14(12)17)20(22)23/h8-9,11H,2-7,17H2,1H3,(H,18,21)
InChIKeyJYHSSOUHHMDDDW-UHFFFAOYSA-N
XLogP1.25
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-fluoro-N-(3-methylcyclobutyl)-3-nitrobenzamide
CID 103720356
2-amino-5-fluoro-N-(2-methyloxan-4-yl)-3-nitrobenzamide
CID 103889482
2-amino-N-(2,3-dimethylcyclopentyl)-5-fluoro-3-nitrobenzamide
CID 107123224
N-(1-ethylsulfonylpiperidin-4-yl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 31835738
2-amino-N-[2-(aminomethyl)cyclopentyl]-5-fluoro-3-nitrobenzamide;hydrochloride
CID 119602993
2-amino-5-fluoro-N-(2-methoxycyclopentyl)-3-nitrobenzamide
CID 107123005
2-amino-5-fluoro-N-(3-methylpiperidin-4-yl)-3-nitrobenzamide
CID 120556694
1-[3-nitro-4-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]ethanone
CID 60503058
2-amino-5-fluoro-3-nitrobenzoic acid;ethane
CID 144759902
2-amino-5-fluoro-N',N'-dimethyl-3-nitrobenzohydrazide
CID 107123296
2-amino-N-(4-ethyl-3-nitrophenyl)-5-fluoro-3-nitrobenzamide
CID 87044502
2-amino-N-(2,2-dimethylbutyl)-5-fluoro-3-nitrobenzamide
CID 106548251

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-fluoro-3-nitro-N-(1-propylsulfonylpiperidin-4-yl)benzamide?
The IUPAC name of 2-amino-5-fluoro-3-nitro-N-(1-propylsulfonylpiperidin-4-yl)benzamide (CID 55820931) is 2-amino-5-fluoro-3-nitro-N-(1-propylsulfonylpiperidin-4-yl)benzamide.
What is the SMILES notation for 2-amino-5-fluoro-3-nitro-N-(1-propylsulfonylpiperidin-4-yl)benzamide?
The canonical SMILES for 2-amino-5-fluoro-3-nitro-N-(1-propylsulfonylpiperidin-4-yl)benzamide is CCCS(=O)(=O)N1CCC(NC(=O)c2cc(F)cc([N+](=O)[O-])c2N)CC1.
What is the InChIKey of 2-amino-5-fluoro-3-nitro-N-(1-propylsulfonylpiperidin-4-yl)benzamide?
The InChIKey is JYHSSOUHHMDDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4O5S/c1-2-7-26(24,25)19-5-3-11(4-6-19)18-15(21)12-8-10(16)9-13(14(12)17)20(22)23/h8-9,11H,2-7,17H2,1H3,(H,18,21).
What are the key properties of 2-amino-5-fluoro-3-nitro-N-(1-propylsulfonylpiperidin-4-yl)benzamide?
2-amino-5-fluoro-3-nitro-N-(1-propylsulfonylpiperidin-4-yl)benzamide has a molecular weight of 388.42 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-fluoro-3-nitro-N-(1-propylsulfonylpiperidin-4-yl)benzamide is sourced from PubChem (CID 55820931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).