(4-chloro-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone

C20H20ClN3O5S — CID 166216907

IUPAC(4-chloro-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone
SMILESO=C(C1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1)N1CCc2c(Cl)cccc21
InChIInChI=1S/C20H20ClN3O5S/c21-18-4-1-5-19-17(18)10-12-23(19)20(25)14-3-2-11-22(13-14)30(28,29)16-8-6-15(7-9-16)24(26)27/h1,4-9,14H,2-3,10-13H2
InChIKeyUFYDKTJNEFRBKP-UHFFFAOYSA-N
MW449.92 g/mol
LogP3.24
Rot. Bonds4

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

(4-chloro-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone (PubChem CID 166216907) has the molecular formula C20H20ClN3O5S and a molecular weight of 449.92 g/mol. Its IUPAC name is (4-chloro-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone
PubChem CID166216907
Molecular FormulaC20H20ClN3O5S
Molecular Weight449.92 g/mol
Exact Mass449.08
IUPAC Name(4-chloro-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone
SMILESO=C(C1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1)N1CCc2c(Cl)cccc21
InChIInChI=1S/C20H20ClN3O5S/c21-18-4-1-5-19-17(18)10-12-23(19)20(25)14-3-2-11-22(13-14)30(28,29)16-8-6-15(7-9-16)24(26)27/h1,4-9,14H,2-3,10-13H2
InChIKeyUFYDKTJNEFRBKP-UHFFFAOYSA-N
XLogP3.24
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 53.24
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

(5-methyl-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone
CID 166197392
(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone
CID 166194281
[(3S)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 30329086
[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone
CID 39894254
[(2R)-2-methylpiperidin-1-yl]-[(3R)-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone
CID 6550021
3-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid
CID 119351477
(3S)-1-(4-nitrophenyl)sulfonylpiperidin-3-ol
CID 93033901
(3S)-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxylate
CID 7058472
(3R)-N-(2-chloro-5-nitrophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156272
2,3-dihydroindol-1-yl-[(3S)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]methanone
CID 1445023
N-(1-acetyl-2,3-dihydroindol-4-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 167840298
[4-(benzenesulfonyl)piperazin-1-yl]-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 100675172

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of (4-chloro-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone (CID 166216907) is (4-chloro-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for (4-chloro-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for (4-chloro-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone is O=C(C1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1)N1CCc2c(Cl)cccc21.
What is the InChIKey of (4-chloro-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is UFYDKTJNEFRBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O5S/c21-18-4-1-5-19-17(18)10-12-23(19)20(25)14-3-2-11-22(13-14)30(28,29)16-8-6-15(7-9-16)24(26)27/h1,4-9,14H,2-3,10-13H2.
What are the key properties of (4-chloro-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone?
(4-chloro-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 449.92 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2,3-dihydroindol-1-yl)-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 166216907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).