ethyl 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylate

C20H29N3O6S — CID 17476824

IUPACethyl 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H29N3O6S/c1-3-29-20(24)16-8-10-21(11-9-16)18-5-4-17(14-19(18)23(25)26)30(27,28)22-12-6-15(2)7-13-22/h4-5,14-16H,3,6-13H2,1-2H3
InChIKeyJNNUTQNSEBIGGJ-UHFFFAOYSA-N
MW439.53 g/mol
LogP2.79
Rot. Bonds6

About ethyl 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylate

ethyl 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylate (PubChem CID 17476824) has the molecular formula C20H29N3O6S and a molecular weight of 439.53 g/mol. Its IUPAC name is ethyl 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylate
PubChem CID17476824
Molecular FormulaC20H29N3O6S
Molecular Weight439.53 g/mol
Exact Mass439.18
IUPAC Nameethyl 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H29N3O6S/c1-3-29-20(24)16-8-10-21(11-9-16)18-5-4-17(14-19(18)23(25)26)30(27,28)22-12-6-15(2)7-13-22/h4-5,14-16H,3,6-13H2,1-2H3
InChIKeyJNNUTQNSEBIGGJ-UHFFFAOYSA-N
XLogP2.79
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 52.79
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

ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 62004724
(4-methylpiperidin-1-yl)-[1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanone
CID 16960891
ethyl 4-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]piperazine-1-carboxylate
CID 4796538
ethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate;4-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 158733620
N-ethyl-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxamide
CID 30869113
1-methyl-4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-diazepan-1-ium
CID 9311501
1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]sulfonylpiperidine-4-carboxylic acid
CID 3833877
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
ethyl 1-(4,5-dicyano-2-nitrophenyl)piperidine-4-carboxylate
CID 4920562
1-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)-N-pentan-2-ylpiperidine-4-carboxamide
CID 24639365
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide
CID 9283312

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylate (CID 17476824) is ethyl 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylate?
The InChIKey is JNNUTQNSEBIGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O6S/c1-3-29-20(24)16-8-10-21(11-9-16)18-5-4-17(14-19(18)23(25)26)30(27,28)22-12-6-15(2)7-13-22/h4-5,14-16H,3,6-13H2,1-2H3.
What are the key properties of ethyl 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylate?
ethyl 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylate has a molecular weight of 439.53 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylate is sourced from PubChem (CID 17476824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).