sodium [(1S,8S)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate

C11H10N3NaO6S — CID 23692636

IUPACsodium [(1S,8S)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate
SMILESNC(=O)[C@@H]1c2ccccc2[C@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C11H11N3O6S.Na/c12-10(15)9-7-4-2-1-3-6(7)8-5-13(9)11(16)14(8)20-21(17,18)19;/h1-4,8-9H,5H2,(H2,12,15)(H,17,18,19);/q;+1/p-1/t8-,9+;/m1./s1
InChIKeyYSDDCDHQSGPIPC-RJUBDTSPSA-M
MW335.27 g/mol
LogP-3.60
Rot. Bonds3

About sodium [(1S,8S)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate

sodium [(1S,8S)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate (PubChem CID 23692636) has the molecular formula C11H10N3NaO6S and a molecular weight of 335.27 g/mol. Its IUPAC name is sodium [(1S,8S)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate.

Molecular Properties

Compound Namesodium [(1S,8S)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate
PubChem CID23692636
Molecular FormulaC11H10N3NaO6S
Molecular Weight335.27 g/mol
Exact Mass335.02
IUPAC Namesodium [(1S,8S)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate
SMILESNC(=O)[C@@H]1c2ccccc2[C@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C11H11N3O6S.Na/c12-10(15)9-7-4-2-1-3-6(7)8-5-13(9)11(16)14(8)20-21(17,18)19;/h1-4,8-9H,5H2,(H2,12,15)(H,17,18,19);/q;+1/p-1/t8-,9+;/m1./s1
InChIKeyYSDDCDHQSGPIPC-RJUBDTSPSA-M
XLogP-3.60
TPSA133.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 5-3.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium [(1S,8S)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,7S)-3,8,10-triazatetracyclo[8.8.0.03,7.012,17]octadeca-12,14,16-triene-2,9-dione
CID 44417509
H-Tic-Pro-NHOH.HCl
CID 56677119
(2S)-2-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)pyrrolidine-1-carboxamide
CID 131918772
(2S)-N-hydroxy-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide
CID 56677120
6,10b-dihydroimidazo[5,1-a]isoquinoline-1,3(2H,5H)-dione
CID 13351733
(8-Carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) hydrogen sulfate
CID 9840741
[(2S,5R)-2-(benzylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 10108849
[2-(Benzylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 21942030
[2-[(1-Amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 21942048
[2-[(2-Amino-2-oxo-1-phenylethyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 21942171
[(2S,5R)-2-[(2-amino-2-oxo-1-phenylethyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 24873072
[(5R)-2-(benzylcarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 66870199

Frequently Asked Questions

What is the IUPAC name of sodium [(1S,8S)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate?
The IUPAC name of sodium [(1S,8S)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate (CID 23692636) is sodium [(1S,8S)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate.
What is the SMILES notation for sodium [(1S,8S)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate?
The canonical SMILES for sodium [(1S,8S)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate is NC(=O)[C@@H]1c2ccccc2[C@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(1S,8S)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate?
The InChIKey is YSDDCDHQSGPIPC-RJUBDTSPSA-M. The full InChI is InChI=1S/C11H11N3O6S.Na/c12-10(15)9-7-4-2-1-3-6(7)8-5-13(9)11(16)14(8)20-21(17,18)19;/h1-4,8-9H,5H2,(H2,12,15)(H,17,18,19);/q;+1/p-1/t8-,9+;/m1./s1.
What are the key properties of sodium [(1S,8S)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate?
sodium [(1S,8S)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate has a molecular weight of 335.27 g/mol, XLogP of -3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(1S,8S)-8-carbamoyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate is sourced from PubChem (CID 23692636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).