[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone

C17H24N4O5S — CID 119401571

IUPAC[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N2CCNCC2)CC1
InChIInChI=1S/C17H24N4O5S/c1-13-2-3-15(21(23)24)12-16(13)27(25,26)20-8-4-14(5-9-20)17(22)19-10-6-18-7-11-19/h2-3,12,14,18H,4-11H2,1H3
InChIKeyGBFFZTZRRBGEIB-UHFFFAOYSA-N
MW396.47 g/mol
LogP0.74
Rot. Bonds4

About [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone

[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone (PubChem CID 119401571) has the molecular formula C17H24N4O5S and a molecular weight of 396.47 g/mol. Its IUPAC name is [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone
PubChem CID119401571
Molecular FormulaC17H24N4O5S
Molecular Weight396.47 g/mol
Exact Mass396.15
IUPAC Name[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N2CCNCC2)CC1
InChIInChI=1S/C17H24N4O5S/c1-13-2-3-15(21(23)24)12-16(13)27(25,26)20-8-4-14(5-9-20)17(22)19-10-6-18-7-11-19/h2-3,12,14,18H,4-11H2,1H3
InChIKeyGBFFZTZRRBGEIB-UHFFFAOYSA-N
XLogP0.74
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 50.74
H-Bond Donors ≤ 51
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

[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119401570
[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-piperidin-4-ylmethanone
CID 119265544
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 24517813
[(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496351
1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 26823166
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979756
1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585251
N-cyclohexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26912952
N-butyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26590877
(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]methanone
CID 45281699
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 112767510
N-[(2S)-1-aminopropan-2-yl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 120507992

Frequently Asked Questions

What is the IUPAC name of [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone?
The IUPAC name of [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone (CID 119401571) is [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N2CCNCC2)CC1.
What is the InChIKey of [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone?
The InChIKey is GBFFZTZRRBGEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5S/c1-13-2-3-15(21(23)24)12-16(13)27(25,26)20-8-4-14(5-9-20)17(22)19-10-6-18-7-11-19/h2-3,12,14,18H,4-11H2,1H3.
What are the key properties of [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone?
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone has a molecular weight of 396.47 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 119401571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).