sodium (1S,5R)-2-[(E)-3-(3,4-disulfooxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate

C14H13N2NaO13S3 — CID 139980584

IUPACsodium (1S,5R)-2-[(E)-3-(3,4-disulfooxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate
SMILESO=C(/C=C/c1ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H14N2O13S3.Na/c17-12(15-6-5-9-13(15)14(18)16(9)30(19,20)21)4-2-8-1-3-10(28-31(22,23)24)11(7-8)29-32(25,26)27;/h1-4,7,9,13H,5-6H2,(H,19,20,21)(H,22,23,24)(H,25,26,27);/q;+1/p-1/b4-2+;/t9-,13+;/m1./s1
InChIKeyCNXURHFNOZBJLJ-UIFAIUFRSA-M
MW536.45 g/mol
LogP-4.66
Rot. Bonds7

About sodium (1S,5R)-2-[(E)-3-(3,4-disulfooxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate

sodium (1S,5R)-2-[(E)-3-(3,4-disulfooxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate (PubChem CID 139980584) has the molecular formula C14H13N2NaO13S3 and a molecular weight of 536.45 g/mol. Its IUPAC name is sodium (1S,5R)-2-[(E)-3-(3,4-disulfooxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate.

Molecular Properties

Compound Namesodium (1S,5R)-2-[(E)-3-(3,4-disulfooxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate
PubChem CID139980584
Molecular FormulaC14H13N2NaO13S3
Molecular Weight536.45 g/mol
Exact Mass535.95
IUPAC Namesodium (1S,5R)-2-[(E)-3-(3,4-disulfooxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate
SMILESO=C(/C=C/c1ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H14N2O13S3.Na/c17-12(15-6-5-9-13(15)14(18)16(9)30(19,20)21)4-2-8-1-3-10(28-31(22,23)24)11(7-8)29-32(25,26)27;/h1-4,7,9,13H,5-6H2,(H,19,20,21)(H,22,23,24)(H,25,26,27);/q;+1/p-1/b4-2+;/t9-,13+;/m1./s1
InChIKeyCNXURHFNOZBJLJ-UIFAIUFRSA-M
XLogP-4.66
TPSA225.02 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.45
LogP ≤ 5-4.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(1S,5R)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 70017710
sodium (1S,5R)-2-[(E)-3-(1-methylpyrrol-2-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate
CID 70017197
N-[4-[(E)-3-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 18395739
(E)-3-[4-sulfooxy-3-(trideuteriomethoxy)phenyl]prop-2-enoic acid
CID 71316749
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
methyl 1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methylsulfonyloxypyrrolidine-2-carboxylate
CID 141060726
methyl (2S,4R)-1-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methylsulfonyloxypyrrolidine-2-carboxylate
CID 25147156
sodium [4-[(E)-2-carboxyethenyl]-2-hydroxyphenyl] sulfate
CID 169435793
(5R)-7-oxo-2-(piperazine-1-carbonyl)-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 70997789
methyl 3-(3-hydroxy-4-sulfooxyphenyl)prop-2-enoate
CID 71376777
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 78770360

Frequently Asked Questions

What is the IUPAC name of sodium (1S,5R)-2-[(E)-3-(3,4-disulfooxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate?
The IUPAC name of sodium (1S,5R)-2-[(E)-3-(3,4-disulfooxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate (CID 139980584) is sodium (1S,5R)-2-[(E)-3-(3,4-disulfooxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate.
What is the SMILES notation for sodium (1S,5R)-2-[(E)-3-(3,4-disulfooxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate?
The canonical SMILES for sodium (1S,5R)-2-[(E)-3-(3,4-disulfooxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate is O=C(/C=C/c1ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (1S,5R)-2-[(E)-3-(3,4-disulfooxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate?
The InChIKey is CNXURHFNOZBJLJ-UIFAIUFRSA-M. The full InChI is InChI=1S/C14H14N2O13S3.Na/c17-12(15-6-5-9-13(15)14(18)16(9)30(19,20)21)4-2-8-1-3-10(28-31(22,23)24)11(7-8)29-32(25,26)27;/h1-4,7,9,13H,5-6H2,(H,19,20,21)(H,22,23,24)(H,25,26,27);/q;+1/p-1/b4-2+;/t9-,13+;/m1./s1.
What are the key properties of sodium (1S,5R)-2-[(E)-3-(3,4-disulfooxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate?
sodium (1S,5R)-2-[(E)-3-(3,4-disulfooxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate has a molecular weight of 536.45 g/mol, XLogP of -4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1S,5R)-2-[(E)-3-(3,4-disulfooxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonate is sourced from PubChem (CID 139980584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).