sodium 6-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C20H22ClN2NaO4S — CID 53432431

IUPACsodium 6-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)SC2C(NC(=O)C3(c4cccc(Cl)c4)CCCC3)C(=O)N2C1C(=O)[O-].[Na+]
InChIInChI=1S/C20H23ClN2O4S.Na/c1-19(2)14(17(25)26)23-15(24)13(16(23)28-19)22-18(27)20(8-3-4-9-20)11-6-5-7-12(21)10-11;/h5-7,10,13-14,16H,3-4,8-9H2,1-2H3,(H,22,27)(H,25,26);/q;+1/p-1
InChIKeyVNYIGTWTEVCJCO-UHFFFAOYSA-M
MW444.92 g/mol
LogP-1.55
Rot. Bonds4

About sodium 6-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium 6-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 53432431) has the molecular formula C20H22ClN2NaO4S and a molecular weight of 444.92 g/mol. Its IUPAC name is sodium 6-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium 6-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID53432431
Molecular FormulaC20H22ClN2NaO4S
Molecular Weight444.92 g/mol
Exact Mass444.09
IUPAC Namesodium 6-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)SC2C(NC(=O)C3(c4cccc(Cl)c4)CCCC3)C(=O)N2C1C(=O)[O-].[Na+]
InChIInChI=1S/C20H23ClN2O4S.Na/c1-19(2)14(17(25)26)23-15(24)13(16(23)28-19)22-18(27)20(8-3-4-9-20)11-6-5-7-12(21)10-11;/h5-7,10,13-14,16H,3-4,8-9H2,1-2H3,(H,22,27)(H,25,26);/q;+1/p-1
InChIKeyVNYIGTWTEVCJCO-UHFFFAOYSA-M
XLogP-1.55
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 5-1.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 6-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium 6-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 53432431) is sodium 6-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for sodium 6-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium 6-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)SC2C(NC(=O)C3(c4cccc(Cl)c4)CCCC3)C(=O)N2C1C(=O)[O-].[Na+].
What is the InChIKey of sodium 6-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is VNYIGTWTEVCJCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23ClN2O4S.Na/c1-19(2)14(17(25)26)23-15(24)13(16(23)28-19)22-18(27)20(8-3-4-9-20)11-6-5-7-12(21)10-11;/h5-7,10,13-14,16H,3-4,8-9H2,1-2H3,(H,22,27)(H,25,26);/q;+1/p-1.
What are the key properties of sodium 6-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium 6-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 444.92 g/mol, XLogP of -1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-[[1-(3-chlorophenyl)cyclopentanecarbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 53432431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).