[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C18H26N4O7S2 — CID 24517813

IUPAC[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C18H26N4O7S2/c1-14-3-4-16(22(24)25)13-17(14)31(28,29)21-7-5-15(6-8-21)18(23)19-9-11-20(12-10-19)30(2,26)27/h3-4,13,15H,5-12H2,1-2H3
InChIKeyYYMKDSFPXRBVEE-UHFFFAOYSA-N
MW474.56 g/mol
LogP0.41
Rot. Bonds5

About [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 24517813) has the molecular formula C18H26N4O7S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID24517813
Molecular FormulaC18H26N4O7S2
Molecular Weight474.56 g/mol
Exact Mass474.12
IUPAC Name[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C18H26N4O7S2/c1-14-3-4-16(22(24)25)13-17(14)31(28,29)21-7-5-15(6-8-21)18(23)19-9-11-20(12-10-19)30(2,26)27/h3-4,13,15H,5-12H2,1-2H3
InChIKeyYYMKDSFPXRBVEE-UHFFFAOYSA-N
XLogP0.41
TPSA138.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-piperidin-4-ylmethanone
CID 119265544
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone
CID 119401571
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119401570
[(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496351
1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585251
1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 26823166
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979756
N-cyclohexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26912952
3-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9496361
1-cyclohexyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 90146968
N-butyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26590877
[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 24667255

Frequently Asked Questions

What is the IUPAC name of [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 24517813) is [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N2CCN(S(C)(=O)=O)CC2)CC1.
What is the InChIKey of [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is YYMKDSFPXRBVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O7S2/c1-14-3-4-16(22(24)25)13-17(14)31(28,29)21-7-5-15(6-8-21)18(23)19-9-11-20(12-10-19)30(2,26)27/h3-4,13,15H,5-12H2,1-2H3.
What are the key properties of [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 474.56 g/mol, XLogP of 0.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 24517813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).