sodium benzenesulfonyl-[5-(2-methoxyethoxy)pyrimidin-2-yl]azanide

C13H14N3NaO4S — CID 23672378

IUPACsodium benzenesulfonyl-[5-(2-methoxyethoxy)pyrimidin-2-yl]azanide
SMILESCOCCOc1cnc([N-]S(=O)(=O)c2ccccc2)nc1.[Na+]
InChIInChI=1S/C13H14N3O4S.Na/c1-19-7-8-20-11-9-14-13(15-10-11)16-21(17,18)12-5-3-2-4-6-12;/h2-6,9-10H,7-8H2,1H3;/q-1;+1
InChIKeyNUQDEHHKOXSIEA-UHFFFAOYSA-N
MW331.33 g/mol
LogP-1.10
Rot. Bonds7

About sodium benzenesulfonyl-[5-(2-methoxyethoxy)pyrimidin-2-yl]azanide

sodium benzenesulfonyl-[5-(2-methoxyethoxy)pyrimidin-2-yl]azanide (PubChem CID 23672378) has the molecular formula C13H14N3NaO4S and a molecular weight of 331.33 g/mol. Its IUPAC name is sodium benzenesulfonyl-[5-(2-methoxyethoxy)pyrimidin-2-yl]azanide.

Molecular Properties

Compound Namesodium benzenesulfonyl-[5-(2-methoxyethoxy)pyrimidin-2-yl]azanide
PubChem CID23672378
Molecular FormulaC13H14N3NaO4S
Molecular Weight331.33 g/mol
Exact Mass331.06
IUPAC Namesodium benzenesulfonyl-[5-(2-methoxyethoxy)pyrimidin-2-yl]azanide
SMILESCOCCOc1cnc([N-]S(=O)(=O)c2ccccc2)nc1.[Na+]
InChIInChI=1S/C13H14N3O4S.Na/c1-19-7-8-20-11-9-14-13(15-10-11)16-21(17,18)12-5-3-2-4-6-12;/h2-6,9-10H,7-8H2,1H3;/q-1;+1
InChIKeyNUQDEHHKOXSIEA-UHFFFAOYSA-N
XLogP-1.10
TPSA92.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 5-1.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium benzenesulfonyl-[5-(2-methoxyethoxy)pyrimidin-2-yl]azanide?
The IUPAC name of sodium benzenesulfonyl-[5-(2-methoxyethoxy)pyrimidin-2-yl]azanide (CID 23672378) is sodium benzenesulfonyl-[5-(2-methoxyethoxy)pyrimidin-2-yl]azanide.
What is the SMILES notation for sodium benzenesulfonyl-[5-(2-methoxyethoxy)pyrimidin-2-yl]azanide?
The canonical SMILES for sodium benzenesulfonyl-[5-(2-methoxyethoxy)pyrimidin-2-yl]azanide is COCCOc1cnc([N-]S(=O)(=O)c2ccccc2)nc1.[Na+].
What is the InChIKey of sodium benzenesulfonyl-[5-(2-methoxyethoxy)pyrimidin-2-yl]azanide?
The InChIKey is NUQDEHHKOXSIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N3O4S.Na/c1-19-7-8-20-11-9-14-13(15-10-11)16-21(17,18)12-5-3-2-4-6-12;/h2-6,9-10H,7-8H2,1H3;/q-1;+1.
What are the key properties of sodium benzenesulfonyl-[5-(2-methoxyethoxy)pyrimidin-2-yl]azanide?
sodium benzenesulfonyl-[5-(2-methoxyethoxy)pyrimidin-2-yl]azanide has a molecular weight of 331.33 g/mol, XLogP of -1.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium benzenesulfonyl-[5-(2-methoxyethoxy)pyrimidin-2-yl]azanide is sourced from PubChem (CID 23672378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).