ethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate;4-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine

C30H40N4O11S2 — CID 158733620

IUPACethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate;4-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
SMILESCCOC(=O)C(=O)Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-].Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O7S.C13H18N2O4S/c1-3-26-17(21)16(20)10-13-4-5-14(11-15(13)19(22)23)27(24,25)18-8-6-12(2)7-9-18;1-10-5-7-14(8-6-10)20(18,19)12-4-3-11(2)13(9-12)15(16)17/h4-5,11-12H,3,6-10H2,1-2H3;3-4,9-10H,5-8H2,1-2H3
InChIKeyILKAZUIPHMXYCA-UHFFFAOYSA-N
MW696.80 g/mol
LogP4.01
Rot. Bonds10

About ethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate;4-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine

ethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate;4-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine (PubChem CID 158733620) has the molecular formula C30H40N4O11S2 and a molecular weight of 696.80 g/mol. Its IUPAC name is ethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate;4-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine.

Molecular Properties

Compound Nameethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate;4-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
PubChem CID158733620
Molecular FormulaC30H40N4O11S2
Molecular Weight696.80 g/mol
Exact Mass696.21
IUPAC Nameethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate;4-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
SMILESCCOC(=O)C(=O)Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-].Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O7S.C13H18N2O4S/c1-3-26-17(21)16(20)10-13-4-5-14(11-15(13)19(22)23)27(24,25)18-8-6-12(2)7-9-18;1-10-5-7-14(8-6-10)20(18,19)12-4-3-11(2)13(9-12)15(16)17/h4-5,11-12H,3,6-10H2,1-2H3;3-4,9-10H,5-8H2,1-2H3
InChIKeyILKAZUIPHMXYCA-UHFFFAOYSA-N
XLogP4.01
TPSA204.41 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.80
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-(4-methylpiperidin-1-yl)sulfonyl-1H-indole-2-carboxylate;ethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate
CID 158385974
ethyl 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylate
CID 17476824
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30425129
3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 3325668
N,N-diethyl-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 24525780
1-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidine
CID 876436
2-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenoxy]benzamide
CID 9251415
N-(1,3-benzodioxol-5-yl)-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26539576
1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959764
[1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-3-yl]methanol
CID 3325667
1-(4-methyl-3-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
CID 45475685
1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol
CID 4825459

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate;4-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine?
The IUPAC name of ethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate;4-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine (CID 158733620) is ethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate;4-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine.
What is the SMILES notation for ethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate;4-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine?
The canonical SMILES for ethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate;4-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine is CCOC(=O)C(=O)Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-].Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate;4-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine?
The InChIKey is ILKAZUIPHMXYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O7S.C13H18N2O4S/c1-3-26-17(21)16(20)10-13-4-5-14(11-15(13)19(22)23)27(24,25)18-8-6-12(2)7-9-18;1-10-5-7-14(8-6-10)20(18,19)12-4-3-11(2)13(9-12)15(16)17/h4-5,11-12H,3,6-10H2,1-2H3;3-4,9-10H,5-8H2,1-2H3.
What are the key properties of ethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate;4-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine?
ethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate;4-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine has a molecular weight of 696.80 g/mol, XLogP of 4.01, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate;4-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine is sourced from PubChem (CID 158733620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).