N-[2,3-bis(ethenyl)-4,5-dihydroxyphenyl]-1-ethyl-3-methyl-2,4-dioxopyrimidine-5-sulfonamide

C17H19N3O6S — CID 144778812

IUPACN-[2,3-bis(ethenyl)-4,5-dihydroxyphenyl]-1-ethyl-3-methyl-2,4-dioxopyrimidine-5-sulfonamide
SMILESC=Cc1c(NS(=O)(=O)c2cn(CC)c(=O)n(C)c2=O)cc(O)c(O)c1C=C
InChIInChI=1S/C17H19N3O6S/c1-5-10-11(6-2)15(22)13(21)8-12(10)18-27(25,26)14-9-20(7-3)17(24)19(4)16(14)23/h5-6,8-9,18,21-22H,1-2,7H2,3-4H3
InChIKeyLQMKHQWHYKWLLS-UHFFFAOYSA-N
MW393.42 g/mol
LogP1.06
Rot. Bonds6

About N-[2,3-bis(ethenyl)-4,5-dihydroxyphenyl]-1-ethyl-3-methyl-2,4-dioxopyrimidine-5-sulfonamide

N-[2,3-bis(ethenyl)-4,5-dihydroxyphenyl]-1-ethyl-3-methyl-2,4-dioxopyrimidine-5-sulfonamide (PubChem CID 144778812) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is N-[2,3-bis(ethenyl)-4,5-dihydroxyphenyl]-1-ethyl-3-methyl-2,4-dioxopyrimidine-5-sulfonamide.

Molecular Properties

Compound NameN-[2,3-bis(ethenyl)-4,5-dihydroxyphenyl]-1-ethyl-3-methyl-2,4-dioxopyrimidine-5-sulfonamide
PubChem CID144778812
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC NameN-[2,3-bis(ethenyl)-4,5-dihydroxyphenyl]-1-ethyl-3-methyl-2,4-dioxopyrimidine-5-sulfonamide
SMILESC=Cc1c(NS(=O)(=O)c2cn(CC)c(=O)n(C)c2=O)cc(O)c(O)c1C=C
InChIInChI=1S/C17H19N3O6S/c1-5-10-11(6-2)15(22)13(21)8-12(10)18-27(25,26)14-9-20(7-3)17(24)19(4)16(14)23/h5-6,8-9,18,21-22H,1-2,7H2,3-4H3
InChIKeyLQMKHQWHYKWLLS-UHFFFAOYSA-N
XLogP1.06
TPSA130.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

ethane;N-[4-hydroxy-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 156749792
N-[4-hydroxy-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 156749793

Frequently Asked Questions

What is the IUPAC name of N-[2,3-bis(ethenyl)-4,5-dihydroxyphenyl]-1-ethyl-3-methyl-2,4-dioxopyrimidine-5-sulfonamide?
The IUPAC name of N-[2,3-bis(ethenyl)-4,5-dihydroxyphenyl]-1-ethyl-3-methyl-2,4-dioxopyrimidine-5-sulfonamide (CID 144778812) is N-[2,3-bis(ethenyl)-4,5-dihydroxyphenyl]-1-ethyl-3-methyl-2,4-dioxopyrimidine-5-sulfonamide.
What is the SMILES notation for N-[2,3-bis(ethenyl)-4,5-dihydroxyphenyl]-1-ethyl-3-methyl-2,4-dioxopyrimidine-5-sulfonamide?
The canonical SMILES for N-[2,3-bis(ethenyl)-4,5-dihydroxyphenyl]-1-ethyl-3-methyl-2,4-dioxopyrimidine-5-sulfonamide is C=Cc1c(NS(=O)(=O)c2cn(CC)c(=O)n(C)c2=O)cc(O)c(O)c1C=C.
What is the InChIKey of N-[2,3-bis(ethenyl)-4,5-dihydroxyphenyl]-1-ethyl-3-methyl-2,4-dioxopyrimidine-5-sulfonamide?
The InChIKey is LQMKHQWHYKWLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6S/c1-5-10-11(6-2)15(22)13(21)8-12(10)18-27(25,26)14-9-20(7-3)17(24)19(4)16(14)23/h5-6,8-9,18,21-22H,1-2,7H2,3-4H3.
What are the key properties of N-[2,3-bis(ethenyl)-4,5-dihydroxyphenyl]-1-ethyl-3-methyl-2,4-dioxopyrimidine-5-sulfonamide?
N-[2,3-bis(ethenyl)-4,5-dihydroxyphenyl]-1-ethyl-3-methyl-2,4-dioxopyrimidine-5-sulfonamide has a molecular weight of 393.42 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-bis(ethenyl)-4,5-dihydroxyphenyl]-1-ethyl-3-methyl-2,4-dioxopyrimidine-5-sulfonamide is sourced from PubChem (CID 144778812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).