2-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-5-nitrobenzenesulfonamide

C17H19FN4O4S — CID 133411795

IUPAC2-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-5-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCN(c2ccccc2F)C1
InChIInChI=1S/C17H19FN4O4S/c18-14-5-1-2-6-16(14)21-9-3-4-12(11-21)20-15-8-7-13(22(23)24)10-17(15)27(19,25)26/h1-2,5-8,10,12,20H,3-4,9,11H2,(H2,19,25,26)
InChIKeySGFHHXYINQYAIB-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.46
Rot. Bonds5

About 2-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-5-nitrobenzenesulfonamide

2-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-5-nitrobenzenesulfonamide (PubChem CID 133411795) has the molecular formula C17H19FN4O4S and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-5-nitrobenzenesulfonamide
PubChem CID133411795
Molecular FormulaC17H19FN4O4S
Molecular Weight394.43 g/mol
Exact Mass394.11
IUPAC Name2-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-5-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCN(c2ccccc2F)C1
InChIInChI=1S/C17H19FN4O4S/c18-14-5-1-2-6-16(14)21-9-3-4-12(11-21)20-15-8-7-13(22(23)24)10-17(15)27(19,25)26/h1-2,5-8,10,12,20H,3-4,9,11H2,(H2,19,25,26)
InChIKeySGFHHXYINQYAIB-UHFFFAOYSA-N
XLogP2.46
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.46
H-Bond Donors ≤ 52
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

2-(cyclooctylamino)-5-nitrobenzenesulfonamide
CID 44586648
2-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-5-nitropyridine-3-carboxamide
CID 133411822
4-chloro-5-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133411898
1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-N-phenylpiperidin-3-amine
CID 133363222
2-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-3-nitropyridine-4-carbonitrile
CID 133411802
N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)cycloheptanamine
CID 18074906
N-[1-(2-fluorophenyl)piperidin-3-yl]pyrimidin-2-amine
CID 133411829
4-nitro-2-[(2-piperidin-1-ylphenyl)methylamino]benzenesulfonamide
CID 133463578
4-[[1-(2-chlorophenyl)piperidin-3-yl]amino]-2-(trifluoromethyl)benzenesulfonamide
CID 133340297
2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylamino]-5-nitrobenzenesulfonamide
CID 133275255
1-(4-fluoro-2-methylphenyl)-N-(3-methylsulfonyl-2-nitrophenyl)piperidin-3-amine
CID 133414052
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrobenzenesulfonamide
CID 75370861

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-5-nitrobenzenesulfonamide (CID 133411795) is 2-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-5-nitrobenzenesulfonamide is NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCN(c2ccccc2F)C1.
What is the InChIKey of 2-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-5-nitrobenzenesulfonamide?
The InChIKey is SGFHHXYINQYAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O4S/c18-14-5-1-2-6-16(14)21-9-3-4-12(11-21)20-15-8-7-13(22(23)24)10-17(15)27(19,25)26/h1-2,5-8,10,12,20H,3-4,9,11H2,(H2,19,25,26).
What are the key properties of 2-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-5-nitrobenzenesulfonamide?
2-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-5-nitrobenzenesulfonamide has a molecular weight of 394.43 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 133411795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).