carbamimidoyl benzenesulfonate;pyrimidine

C11H12N4O3S — CID 174563120

IUPACcarbamimidoyl benzenesulfonate;pyrimidine
SMILES[H]/N=C(\N)OS(=O)(=O)c1ccccc1.c1cncnc1
InChIInChI=1S/C7H8N2O3S.C4H4N2/c8-7(9)12-13(10,11)6-4-2-1-3-5-6;1-2-5-4-6-3-1/h1-5H,(H3,8,9);1-4H
InChIKeySRFQOFFWKWKBLM-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.76
Rot. Bonds2

About carbamimidoyl benzenesulfonate;pyrimidine

carbamimidoyl benzenesulfonate;pyrimidine (PubChem CID 174563120) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is carbamimidoyl benzenesulfonate;pyrimidine.

Molecular Properties

Compound Namecarbamimidoyl benzenesulfonate;pyrimidine
PubChem CID174563120
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Namecarbamimidoyl benzenesulfonate;pyrimidine
SMILES[H]/N=C(\N)OS(=O)(=O)c1ccccc1.c1cncnc1
InChIInChI=1S/C7H8N2O3S.C4H4N2/c8-7(9)12-13(10,11)6-4-2-1-3-5-6;1-2-5-4-6-3-1/h1-5H,(H3,8,9);1-4H
InChIKeySRFQOFFWKWKBLM-UHFFFAOYSA-N
XLogP0.76
TPSA119.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

benzenesulfonyl 2-amino-2-phenylacetate
CID 88833144
carbamimidoyl 3-(2,2,2-trifluoroethoxy)pyridine-2-sulfonate
CID 123388626
CID 87966251
CID 87966251
sodium;benzenesulfonyloxy-hydroxy-oxoazanium;hydride
CID 173459838
benzenesulfonyl methanimidate
CID 163764192
amino benzenesulfonate;zinc
CID 175523856
(carbamoylamino) benzenesulfonate;hydrate
CID 174585607
CID 172719968
CID 172719968
ethyl benzenesulfonylmethanimidate
CID 20849990
benzenesulfonyl 2-methylbut-2-enoate
CID 175009927
benzenesulfonamide;methanol
CID 23223292
fluoro benzenesulfonate
CID 145272167

Frequently Asked Questions

What is the IUPAC name of carbamimidoyl benzenesulfonate;pyrimidine?
The IUPAC name of carbamimidoyl benzenesulfonate;pyrimidine (CID 174563120) is carbamimidoyl benzenesulfonate;pyrimidine.
What is the SMILES notation for carbamimidoyl benzenesulfonate;pyrimidine?
The canonical SMILES for carbamimidoyl benzenesulfonate;pyrimidine is [H]/N=C(\N)OS(=O)(=O)c1ccccc1.c1cncnc1.
What is the InChIKey of carbamimidoyl benzenesulfonate;pyrimidine?
The InChIKey is SRFQOFFWKWKBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3S.C4H4N2/c8-7(9)12-13(10,11)6-4-2-1-3-5-6;1-2-5-4-6-3-1/h1-5H,(H3,8,9);1-4H.
What are the key properties of carbamimidoyl benzenesulfonate;pyrimidine?
carbamimidoyl benzenesulfonate;pyrimidine has a molecular weight of 280.31 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbamimidoyl benzenesulfonate;pyrimidine is sourced from PubChem (CID 174563120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).