(2,5-difluorophenyl)-[1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-yl]methanone

C22H23F2N3O5S — CID 55827179

IUPAC(2,5-difluorophenyl)-[1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-yl]methanone
SMILESO=C(c1cc(F)ccc1F)C1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C22H23F2N3O5S/c23-16-3-5-19(24)18(13-16)22(28)15-7-11-25(12-8-15)20-6-4-17(27(29)30)14-21(20)33(31,32)26-9-1-2-10-26/h3-6,13-15H,1-2,7-12H2
InChIKeySJOCDJKIXCGNRH-UHFFFAOYSA-N
MW479.51 g/mol
LogP3.76
Rot. Bonds6

About (2,5-difluorophenyl)-[1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-yl]methanone

(2,5-difluorophenyl)-[1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-yl]methanone (PubChem CID 55827179) has the molecular formula C22H23F2N3O5S and a molecular weight of 479.51 g/mol. Its IUPAC name is (2,5-difluorophenyl)-[1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(2,5-difluorophenyl)-[1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-yl]methanone
PubChem CID55827179
Molecular FormulaC22H23F2N3O5S
Molecular Weight479.51 g/mol
Exact Mass479.13
IUPAC Name(2,5-difluorophenyl)-[1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-yl]methanone
SMILESO=C(c1cc(F)ccc1F)C1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C22H23F2N3O5S/c23-16-3-5-19(24)18(13-16)22(28)15-7-11-25(12-8-15)20-6-4-17(27(29)30)14-21(20)33(31,32)26-9-1-2-10-26/h3-6,13-15H,1-2,7-12H2
InChIKeySJOCDJKIXCGNRH-UHFFFAOYSA-N
XLogP3.76
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

1-(4-fluorophenyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 87015937
(2,5-difluorophenyl)-[1-(2,3,4-trifluorophenyl)sulfonylpiperidin-4-yl]methanone
CID 71889854
4-ethoxy-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine
CID 133271352
1-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 55845220
1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-nitrophenyl]piperidine-4-carboxamide
CID 30206190
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
N-methyl-2-[4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide
CID 55377897
(3R)-N,N-diethyl-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 40782800
1-(2-chloro-4-fluorophenyl)sulfonyl-4-(2-fluoro-4-nitrophenyl)piperazine
CID 3482251
1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine
CID 2920412
1-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 3276698
1-(5-bromo-2-pyridinyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazine
CID 36833622

Frequently Asked Questions

What is the IUPAC name of (2,5-difluorophenyl)-[1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-yl]methanone?
The IUPAC name of (2,5-difluorophenyl)-[1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-yl]methanone (CID 55827179) is (2,5-difluorophenyl)-[1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-yl]methanone.
What is the SMILES notation for (2,5-difluorophenyl)-[1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-yl]methanone?
The canonical SMILES for (2,5-difluorophenyl)-[1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-yl]methanone is O=C(c1cc(F)ccc1F)C1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)CC1.
What is the InChIKey of (2,5-difluorophenyl)-[1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-yl]methanone?
The InChIKey is SJOCDJKIXCGNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O5S/c23-16-3-5-19(24)18(13-16)22(28)15-7-11-25(12-8-15)20-6-4-17(27(29)30)14-21(20)33(31,32)26-9-1-2-10-26/h3-6,13-15H,1-2,7-12H2.
What are the key properties of (2,5-difluorophenyl)-[1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-yl]methanone?
(2,5-difluorophenyl)-[1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-yl]methanone has a molecular weight of 479.51 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluorophenyl)-[1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-yl]methanone is sourced from PubChem (CID 55827179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).