[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate

C17H23N3O7S2 — CID 24980251

IUPAC[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
SMILESCSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCCCC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H23N3O7S2/c1-12-5-3-4-8-19(12)16(21)11-27-17(22)10-18-29(25,26)13-6-7-15(28-2)14(9-13)20(23)24/h6-7,9,12,18H,3-5,8,10-11H2,1-2H3
InChIKeyGAHIDBDBVCQSIQ-UHFFFAOYSA-N
MW445.52 g/mol
LogP1.54
Rot. Bonds8

About [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate

[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate (PubChem CID 24980251) has the molecular formula C17H23N3O7S2 and a molecular weight of 445.52 g/mol. Its IUPAC name is [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
PubChem CID24980251
Molecular FormulaC17H23N3O7S2
Molecular Weight445.52 g/mol
Exact Mass445.10
IUPAC Name[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
SMILESCSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCCCC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H23N3O7S2/c1-12-5-3-4-8-19(12)16(21)11-27-17(22)10-18-29(25,26)13-6-7-15(28-2)14(9-13)20(23)24/h6-7,9,12,18H,3-5,8,10-11H2,1-2H3
InChIKeyGAHIDBDBVCQSIQ-UHFFFAOYSA-N
XLogP1.54
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate?
The IUPAC name of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate (CID 24980251) is [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate?
The canonical SMILES for [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate is CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCCCC2C)cc1[N+](=O)[O-].
What is the InChIKey of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate?
The InChIKey is GAHIDBDBVCQSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O7S2/c1-12-5-3-4-8-19(12)16(21)11-27-17(22)10-18-29(25,26)13-6-7-15(28-2)14(9-13)20(23)24/h6-7,9,12,18H,3-5,8,10-11H2,1-2H3.
What are the key properties of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate?
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate has a molecular weight of 445.52 g/mol, XLogP of 1.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate is sourced from PubChem (CID 24980251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).