[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone

C20H19ClFN3O5S — CID 37161953

IUPAC[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone
SMILESO=C(C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C20H19ClFN3O5S/c21-17-12-16(3-4-18(17)22)31(29,30)23-8-5-14(6-9-23)20(26)24-10-7-13-1-2-15(25(27)28)11-19(13)24/h1-4,11-12,14H,5-10H2
InChIKeyHUZBVVOXNANHOX-UHFFFAOYSA-N
MW467.91 g/mol
LogP3.38
Rot. Bonds4

About [1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone

[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone (PubChem CID 37161953) has the molecular formula C20H19ClFN3O5S and a molecular weight of 467.91 g/mol. Its IUPAC name is [1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone.

Molecular Properties

Compound Name[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone
PubChem CID37161953
Molecular FormulaC20H19ClFN3O5S
Molecular Weight467.91 g/mol
Exact Mass467.07
IUPAC Name[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone
SMILESO=C(C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C20H19ClFN3O5S/c21-17-12-16(3-4-18(17)22)31(29,30)23-8-5-14(6-9-23)20(26)24-10-7-13-1-2-15(25(27)28)11-19(13)24/h1-4,11-12,14H,5-10H2
InChIKeyHUZBVVOXNANHOX-UHFFFAOYSA-N
XLogP3.38
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[4-[4-(6-nitro-2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 55483657
(6-nitro-2,3-dihydroindol-1-yl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone
CID 37159497
[1-(4-bromobenzoyl)piperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 37161630
4-(6-nitro-2,3-dihydroindole-1-carbonyl)-N-phenylpiperidine-1-carboxamide
CID 37162780
1-(cyclopropanecarbonyl)-2,3-dihydroindole-6-sulfonyl chloride
CID 54594046
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 29156941
N-(3-chloro-4-fluorophenyl)-1-(cyclopropanecarbonyl)-2,3-dihydroindole-5-sulfonamide
CID 20853215
[5-(4-aminopiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
CID 71079564
1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylpiperidine
CID 697831
morpholin-4-yl-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]methanone
CID 3230698
1-(3-chloro-4-fluorophenyl)sulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide
CID 112770532

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone?
The IUPAC name of [1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone (CID 37161953) is [1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone.
What is the SMILES notation for [1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone?
The canonical SMILES for [1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone is O=C(C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)N1CCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of [1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone?
The InChIKey is HUZBVVOXNANHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O5S/c21-17-12-16(3-4-18(17)22)31(29,30)23-8-5-14(6-9-23)20(26)24-10-7-13-1-2-15(25(27)28)11-19(13)24/h1-4,11-12,14H,5-10H2.
What are the key properties of [1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone?
[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone has a molecular weight of 467.91 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-(6-nitro-2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 37161953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).