2-[2-[4-[1-(benzenesulfonamido)-2-ethoxy-2-oxoethyl]-1-methyl-4-nitrososulfanylpiperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate

C22H29N3O12S2 — CID 173487116

IUPAC2-[2-[4-[1-(benzenesulfonamido)-2-ethoxy-2-oxoethyl]-1-methyl-4-nitrososulfanylpiperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate
SMILESCCOC(=O)C(NS(=O)(=O)c1ccccc1)C1(SN=O)CC[N+](C)(OC(=O)CC(O)(CC(=O)O)C(=O)[O-])CC1
InChIInChI=1S/C22H29N3O12S2/c1-3-36-19(29)18(23-39(34,35)15-7-5-4-6-8-15)22(38-24-33)9-11-25(2,12-10-22)37-17(28)14-21(32,20(30)31)13-16(26)27/h4-8,18,23,32H,3,9-14H2,1-2H3,(H-,26,27,30,31)
InChIKeyPZDUHMKJLBDGRK-UHFFFAOYSA-N
MW591.62 g/mol
LogP-0.91
Rot. Bonds14

About 2-[2-[4-[1-(benzenesulfonamido)-2-ethoxy-2-oxoethyl]-1-methyl-4-nitrososulfanylpiperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate

2-[2-[4-[1-(benzenesulfonamido)-2-ethoxy-2-oxoethyl]-1-methyl-4-nitrososulfanylpiperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate (PubChem CID 173487116) has the molecular formula C22H29N3O12S2 and a molecular weight of 591.62 g/mol. Its IUPAC name is 2-[2-[4-[1-(benzenesulfonamido)-2-ethoxy-2-oxoethyl]-1-methyl-4-nitrososulfanylpiperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate.

Molecular Properties

Compound Name2-[2-[4-[1-(benzenesulfonamido)-2-ethoxy-2-oxoethyl]-1-methyl-4-nitrososulfanylpiperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate
PubChem CID173487116
Molecular FormulaC22H29N3O12S2
Molecular Weight591.62 g/mol
Exact Mass591.12
IUPAC Name2-[2-[4-[1-(benzenesulfonamido)-2-ethoxy-2-oxoethyl]-1-methyl-4-nitrososulfanylpiperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate
SMILESCCOC(=O)C(NS(=O)(=O)c1ccccc1)C1(SN=O)CC[N+](C)(OC(=O)CC(O)(CC(=O)O)C(=O)[O-])CC1
InChIInChI=1S/C22H29N3O12S2/c1-3-36-19(29)18(23-39(34,35)15-7-5-4-6-8-15)22(38-24-33)9-11-25(2,12-10-22)37-17(28)14-21(32,20(30)31)13-16(26)27/h4-8,18,23,32H,3,9-14H2,1-2H3,(H-,26,27,30,31)
InChIKeyPZDUHMKJLBDGRK-UHFFFAOYSA-N
XLogP-0.91
TPSA225.86 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.62
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[1-(benzenesulfonamido)-2-ethoxy-2-oxoethyl]-1-methyl-4-nitrososulfanylpiperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate?
The IUPAC name of 2-[2-[4-[1-(benzenesulfonamido)-2-ethoxy-2-oxoethyl]-1-methyl-4-nitrososulfanylpiperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate (CID 173487116) is 2-[2-[4-[1-(benzenesulfonamido)-2-ethoxy-2-oxoethyl]-1-methyl-4-nitrososulfanylpiperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate.
What is the SMILES notation for 2-[2-[4-[1-(benzenesulfonamido)-2-ethoxy-2-oxoethyl]-1-methyl-4-nitrososulfanylpiperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate?
The canonical SMILES for 2-[2-[4-[1-(benzenesulfonamido)-2-ethoxy-2-oxoethyl]-1-methyl-4-nitrososulfanylpiperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate is CCOC(=O)C(NS(=O)(=O)c1ccccc1)C1(SN=O)CC[N+](C)(OC(=O)CC(O)(CC(=O)O)C(=O)[O-])CC1.
What is the InChIKey of 2-[2-[4-[1-(benzenesulfonamido)-2-ethoxy-2-oxoethyl]-1-methyl-4-nitrososulfanylpiperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate?
The InChIKey is PZDUHMKJLBDGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O12S2/c1-3-36-19(29)18(23-39(34,35)15-7-5-4-6-8-15)22(38-24-33)9-11-25(2,12-10-22)37-17(28)14-21(32,20(30)31)13-16(26)27/h4-8,18,23,32H,3,9-14H2,1-2H3,(H-,26,27,30,31).
What are the key properties of 2-[2-[4-[1-(benzenesulfonamido)-2-ethoxy-2-oxoethyl]-1-methyl-4-nitrososulfanylpiperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate?
2-[2-[4-[1-(benzenesulfonamido)-2-ethoxy-2-oxoethyl]-1-methyl-4-nitrososulfanylpiperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate has a molecular weight of 591.62 g/mol, XLogP of -0.91, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[1-(benzenesulfonamido)-2-ethoxy-2-oxoethyl]-1-methyl-4-nitrososulfanylpiperidin-1-ium-1-yl]oxy-2-oxoethyl]-2,4-dihydroxy-4-oxobutanoate is sourced from PubChem (CID 173487116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).