2-[acetyl-[(5R)-3-methyl-2-methylidene-7-oxo-3-(2,2,2-trichloroethoxycarbonyl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]benzenesulfonic acid

C18H17Cl3N2O7S2 — CID 88835195

IUPAC2-[acetyl-[(5R)-3-methyl-2-methylidene-7-oxo-3-(2,2,2-trichloroethoxycarbonyl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]benzenesulfonic acid
SMILESC=C1N2C(=O)C(N(C(C)=O)c3ccccc3S(=O)(=O)O)[C@H]2SC1(C)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C18H17Cl3N2O7S2/c1-9-17(3,16(26)30-8-18(19,20)21)31-15-13(14(25)22(9)15)23(10(2)24)11-6-4-5-7-12(11)32(27,28)29/h4-7,13,15H,1,8H2,2-3H3,(H,27,28,29)/t13?,15-,17?/m1/s1
InChIKeyLEPNOGQUZIMGSH-GNHJJJEISA-N
MW543.83 g/mol
LogP2.76
Rot. Bonds5

About 2-[acetyl-[(5R)-3-methyl-2-methylidene-7-oxo-3-(2,2,2-trichloroethoxycarbonyl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]benzenesulfonic acid

2-[acetyl-[(5R)-3-methyl-2-methylidene-7-oxo-3-(2,2,2-trichloroethoxycarbonyl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]benzenesulfonic acid (PubChem CID 88835195) has the molecular formula C18H17Cl3N2O7S2 and a molecular weight of 543.83 g/mol. Its IUPAC name is 2-[acetyl-[(5R)-3-methyl-2-methylidene-7-oxo-3-(2,2,2-trichloroethoxycarbonyl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name2-[acetyl-[(5R)-3-methyl-2-methylidene-7-oxo-3-(2,2,2-trichloroethoxycarbonyl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]benzenesulfonic acid
PubChem CID88835195
Molecular FormulaC18H17Cl3N2O7S2
Molecular Weight543.83 g/mol
Exact Mass541.95
IUPAC Name2-[acetyl-[(5R)-3-methyl-2-methylidene-7-oxo-3-(2,2,2-trichloroethoxycarbonyl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]benzenesulfonic acid
SMILESC=C1N2C(=O)C(N(C(C)=O)c3ccccc3S(=O)(=O)O)[C@H]2SC1(C)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C18H17Cl3N2O7S2/c1-9-17(3,16(26)30-8-18(19,20)21)31-15-13(14(25)22(9)15)23(10(2)24)11-6-4-5-7-12(11)32(27,28)29/h4-7,13,15H,1,8H2,2-3H3,(H,27,28,29)/t13?,15-,17?/m1/s1
InChIKeyLEPNOGQUZIMGSH-GNHJJJEISA-N
XLogP2.76
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.83
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[(5R)-3-methyl-2-methylidene-7-oxo-3-(2,2,2-trichloroethoxycarbonyl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]benzenesulfonic acid?
The IUPAC name of 2-[acetyl-[(5R)-3-methyl-2-methylidene-7-oxo-3-(2,2,2-trichloroethoxycarbonyl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]benzenesulfonic acid (CID 88835195) is 2-[acetyl-[(5R)-3-methyl-2-methylidene-7-oxo-3-(2,2,2-trichloroethoxycarbonyl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 2-[acetyl-[(5R)-3-methyl-2-methylidene-7-oxo-3-(2,2,2-trichloroethoxycarbonyl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]benzenesulfonic acid?
The canonical SMILES for 2-[acetyl-[(5R)-3-methyl-2-methylidene-7-oxo-3-(2,2,2-trichloroethoxycarbonyl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]benzenesulfonic acid is C=C1N2C(=O)C(N(C(C)=O)c3ccccc3S(=O)(=O)O)[C@H]2SC1(C)C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2-[acetyl-[(5R)-3-methyl-2-methylidene-7-oxo-3-(2,2,2-trichloroethoxycarbonyl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]benzenesulfonic acid?
The InChIKey is LEPNOGQUZIMGSH-GNHJJJEISA-N. The full InChI is InChI=1S/C18H17Cl3N2O7S2/c1-9-17(3,16(26)30-8-18(19,20)21)31-15-13(14(25)22(9)15)23(10(2)24)11-6-4-5-7-12(11)32(27,28)29/h4-7,13,15H,1,8H2,2-3H3,(H,27,28,29)/t13?,15-,17?/m1/s1.
What are the key properties of 2-[acetyl-[(5R)-3-methyl-2-methylidene-7-oxo-3-(2,2,2-trichloroethoxycarbonyl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]benzenesulfonic acid?
2-[acetyl-[(5R)-3-methyl-2-methylidene-7-oxo-3-(2,2,2-trichloroethoxycarbonyl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]benzenesulfonic acid has a molecular weight of 543.83 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[(5R)-3-methyl-2-methylidene-7-oxo-3-(2,2,2-trichloroethoxycarbonyl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 88835195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).