N-(furan-2-ylmethyl)-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonamide

C11H14N3O5S+ — CID 78383708

IUPACN-(furan-2-ylmethyl)-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonamide
SMILESCN1C(=O)C(S(=O)(=O)NCc2ccco2)C=[N+](C)C1=O
InChIInChI=1S/C11H14N3O5S/c1-13-7-9(10(15)14(2)11(13)16)20(17,18)12-6-8-4-3-5-19-8/h3-5,7,9,12H,6H2,1-2H3/q+1
InChIKeyABCACSPQCXQUBB-UHFFFAOYSA-N
MW300.32 g/mol
LogP-0.63
Rot. Bonds4

About N-(furan-2-ylmethyl)-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonamide

N-(furan-2-ylmethyl)-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonamide (PubChem CID 78383708) has the molecular formula C11H14N3O5S+ and a molecular weight of 300.32 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonamide
PubChem CID78383708
Molecular FormulaC11H14N3O5S+
Molecular Weight300.32 g/mol
Exact Mass300.06
IUPAC NameN-(furan-2-ylmethyl)-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonamide
SMILESCN1C(=O)C(S(=O)(=O)NCc2ccco2)C=[N+](C)C1=O
InChIInChI=1S/C11H14N3O5S/c1-13-7-9(10(15)14(2)11(13)16)20(17,18)12-6-8-4-3-5-19-8/h3-5,7,9,12H,6H2,1-2H3/q+1
InChIKeyABCACSPQCXQUBB-UHFFFAOYSA-N
XLogP-0.63
TPSA99.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-N-(furan-2-ylmethyl)-2-methyl-3-(4-propan-2-ylphenyl)-1,2-oxazolidine-4-sulfonamide
CID 93329122
N-(furan-2-ylmethyl)piperidine-3-sulfonamide
CID 24690010
3-(2,4-dichlorophenyl)-N-(furan-2-ylmethyl)-2-methyl-1,2-oxazolidine-4-sulfonamide
CID 42851281
5-(furan-2-ylmethylamino)-1-methylpyridin-2-one
CID 60930782
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-[4-(furan-2-ylmethylsulfamoyl)phenyl]acetamide
CID 108806522
methyl 5-(furan-2-ylmethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 2810312
2,3,5,6-tetrafluoro-N-(furan-2-ylmethyl)-4-methoxybenzenesulfonamide
CID 18191791
N-(furan-2-ylmethyl)-2,4,6-trimethoxybenzenesulfonamide
CID 110759282
N-chloro-1-(furan-2-yl)methanesulfonamide
CID 174392651
1-[3-(aminomethyl)phenyl]-N-(furan-2-ylmethyl)methanesulfonamide
CID 54886109
N-(furan-2-ylmethyl)-4-methylsulfonylaniline
CID 3511468
N-(furan-2-ylmethyl)-4-(4-methyl-3-oxopyrazolidin-1-yl)benzenesulfonamide
CID 50876396

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonamide?
The IUPAC name of N-(furan-2-ylmethyl)-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonamide (CID 78383708) is N-(furan-2-ylmethyl)-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonamide?
The canonical SMILES for N-(furan-2-ylmethyl)-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonamide is CN1C(=O)C(S(=O)(=O)NCc2ccco2)C=[N+](C)C1=O.
What is the InChIKey of N-(furan-2-ylmethyl)-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonamide?
The InChIKey is ABCACSPQCXQUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N3O5S/c1-13-7-9(10(15)14(2)11(13)16)20(17,18)12-6-8-4-3-5-19-8/h3-5,7,9,12H,6H2,1-2H3/q+1.
What are the key properties of N-(furan-2-ylmethyl)-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonamide?
N-(furan-2-ylmethyl)-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonamide has a molecular weight of 300.32 g/mol, XLogP of -0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonamide is sourced from PubChem (CID 78383708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).