ethyl 2-[(3-chlorophenyl)sulfonylamino]-2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)acetate

C16H22ClN3O5S2 — CID 25027750

IUPACethyl 2-[(3-chlorophenyl)sulfonylamino]-2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)acetate
SMILESCCOC(=O)C(NS(=O)(=O)c1cccc(Cl)c1)C1(SN=O)CCN(C)CC1
InChIInChI=1S/C16H22ClN3O5S2/c1-3-25-15(21)14(16(26-19-22)7-9-20(2)10-8-16)18-27(23,24)13-6-4-5-12(17)11-13/h4-6,11,14,18H,3,7-10H2,1-2H3
InChIKeyLAOPLQXYVGRWMA-UHFFFAOYSA-N
MW435.96 g/mol
LogP2.43
Rot. Bonds8

About ethyl 2-[(3-chlorophenyl)sulfonylamino]-2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)acetate

ethyl 2-[(3-chlorophenyl)sulfonylamino]-2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)acetate (PubChem CID 25027750) has the molecular formula C16H22ClN3O5S2 and a molecular weight of 435.96 g/mol. Its IUPAC name is ethyl 2-[(3-chlorophenyl)sulfonylamino]-2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-[(3-chlorophenyl)sulfonylamino]-2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)acetate
PubChem CID25027750
Molecular FormulaC16H22ClN3O5S2
Molecular Weight435.96 g/mol
Exact Mass435.07
IUPAC Nameethyl 2-[(3-chlorophenyl)sulfonylamino]-2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)acetate
SMILESCCOC(=O)C(NS(=O)(=O)c1cccc(Cl)c1)C1(SN=O)CCN(C)CC1
InChIInChI=1S/C16H22ClN3O5S2/c1-3-25-15(21)14(16(26-19-22)7-9-20(2)10-8-16)18-27(23,24)13-6-4-5-12(17)11-13/h4-6,11,14,18H,3,7-10H2,1-2H3
InChIKeyLAOPLQXYVGRWMA-UHFFFAOYSA-N
XLogP2.43
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chlorophenyl)sulfonylamino]-2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)acetate?
The IUPAC name of ethyl 2-[(3-chlorophenyl)sulfonylamino]-2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)acetate (CID 25027750) is ethyl 2-[(3-chlorophenyl)sulfonylamino]-2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)acetate.
What is the SMILES notation for ethyl 2-[(3-chlorophenyl)sulfonylamino]-2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)acetate?
The canonical SMILES for ethyl 2-[(3-chlorophenyl)sulfonylamino]-2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)acetate is CCOC(=O)C(NS(=O)(=O)c1cccc(Cl)c1)C1(SN=O)CCN(C)CC1.
What is the InChIKey of ethyl 2-[(3-chlorophenyl)sulfonylamino]-2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)acetate?
The InChIKey is LAOPLQXYVGRWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O5S2/c1-3-25-15(21)14(16(26-19-22)7-9-20(2)10-8-16)18-27(23,24)13-6-4-5-12(17)11-13/h4-6,11,14,18H,3,7-10H2,1-2H3.
What are the key properties of ethyl 2-[(3-chlorophenyl)sulfonylamino]-2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)acetate?
ethyl 2-[(3-chlorophenyl)sulfonylamino]-2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)acetate has a molecular weight of 435.96 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chlorophenyl)sulfonylamino]-2-(1-methyl-4-nitrososulfanylpiperidin-4-yl)acetate is sourced from PubChem (CID 25027750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).