[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]-(5-nitro-2,3-dihydroindol-1-yl)methanone

C22H25N3O5S — CID 55452092

IUPAC[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]-(5-nitro-2,3-dihydroindol-1-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCCCC2C)cc1C(=O)N1CCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C22H25N3O5S/c1-15-6-8-19(31(29,30)24-11-4-3-5-16(24)2)14-20(15)22(26)23-12-10-17-13-18(25(27)28)7-9-21(17)23/h6-9,13-14,16H,3-5,10-12H2,1-2H3
InChIKeyOTBLJBRELSWBPR-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.67
Rot. Bonds4

About [2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]-(5-nitro-2,3-dihydroindol-1-yl)methanone

[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]-(5-nitro-2,3-dihydroindol-1-yl)methanone (PubChem CID 55452092) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is [2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]-(5-nitro-2,3-dihydroindol-1-yl)methanone.

Molecular Properties

Compound Name[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]-(5-nitro-2,3-dihydroindol-1-yl)methanone
PubChem CID55452092
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]-(5-nitro-2,3-dihydroindol-1-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCCCC2C)cc1C(=O)N1CCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C22H25N3O5S/c1-15-6-8-19(31(29,30)24-11-4-3-5-16(24)2)14-20(15)22(26)23-12-10-17-13-18(25(27)28)7-9-21(17)23/h6-9,13-14,16H,3-5,10-12H2,1-2H3
InChIKeyOTBLJBRELSWBPR-UHFFFAOYSA-N
XLogP3.67
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.67
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

(2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 779289
1-[6-(2-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 15997303
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 120808641
N-(2-aminoethyl)-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 119384497
N-(2-aminoethyl)-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 119384496
2-(5-nitro-2,3-dihydroindole-1-carbonyl)benzoate
CID 7155300
N-[(2S)-butan-2-yl]-2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 34674274
2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 35518524
methyl 2-methyl-2-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]propanoate
CID 55609673
(2-fluorophenyl)-(5-nitro-2,3-dihydroindol-1-yl)methanone
CID 17421569
(1-amino-1-oxopropan-2-yl) 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55320484
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-3,4-dihydroquinolin-2-one
CID 93058972

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]-(5-nitro-2,3-dihydroindol-1-yl)methanone?
The IUPAC name of [2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]-(5-nitro-2,3-dihydroindol-1-yl)methanone (CID 55452092) is [2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]-(5-nitro-2,3-dihydroindol-1-yl)methanone.
What is the SMILES notation for [2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]-(5-nitro-2,3-dihydroindol-1-yl)methanone?
The canonical SMILES for [2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]-(5-nitro-2,3-dihydroindol-1-yl)methanone is Cc1ccc(S(=O)(=O)N2CCCCC2C)cc1C(=O)N1CCc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of [2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]-(5-nitro-2,3-dihydroindol-1-yl)methanone?
The InChIKey is OTBLJBRELSWBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-15-6-8-19(31(29,30)24-11-4-3-5-16(24)2)14-20(15)22(26)23-12-10-17-13-18(25(27)28)7-9-21(17)23/h6-9,13-14,16H,3-5,10-12H2,1-2H3.
What are the key properties of [2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]-(5-nitro-2,3-dihydroindol-1-yl)methanone?
[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]-(5-nitro-2,3-dihydroindol-1-yl)methanone has a molecular weight of 443.53 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-(2-methylpiperidin-1-yl)sulfonylphenyl]-(5-nitro-2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 55452092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).