N-[5-chloro-2,3-bis(ethenyl)-4-hydroxyphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide

C16H16ClN3O5S — CID 156749782

IUPACN-[5-chloro-2,3-bis(ethenyl)-4-hydroxyphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
SMILESC=Cc1c(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc(Cl)c(O)c1C=C
InChIInChI=1S/C16H16ClN3O5S/c1-5-9-10(6-2)14(21)11(17)7-12(9)18-26(24,25)13-8-19(3)16(23)20(4)15(13)22/h5-8,18,21H,1-2H2,3-4H3
InChIKeyZCXZDKVEOCCCLS-UHFFFAOYSA-N
MW397.84 g/mol
LogP1.53
Rot. Bonds5

About N-[5-chloro-2,3-bis(ethenyl)-4-hydroxyphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide

N-[5-chloro-2,3-bis(ethenyl)-4-hydroxyphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide (PubChem CID 156749782) has the molecular formula C16H16ClN3O5S and a molecular weight of 397.84 g/mol. Its IUPAC name is N-[5-chloro-2,3-bis(ethenyl)-4-hydroxyphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide.

Molecular Properties

Compound NameN-[5-chloro-2,3-bis(ethenyl)-4-hydroxyphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
PubChem CID156749782
Molecular FormulaC16H16ClN3O5S
Molecular Weight397.84 g/mol
Exact Mass397.05
IUPAC NameN-[5-chloro-2,3-bis(ethenyl)-4-hydroxyphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
SMILESC=Cc1c(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc(Cl)c(O)c1C=C
InChIInChI=1S/C16H16ClN3O5S/c1-5-9-10(6-2)14(21)11(17)7-12(9)18-26(24,25)13-8-19(3)16(23)20(4)15(13)22/h5-8,18,21H,1-2H2,3-4H3
InChIKeyZCXZDKVEOCCCLS-UHFFFAOYSA-N
XLogP1.53
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2,3-bis(ethenyl)-4,5-dihydroxyphenyl]-1-ethyl-3-methyl-2,4-dioxopyrimidine-5-sulfonamide
CID 144778812
3-chloro-N-[5-chloro-2,3-bis(ethenyl)-4-hydroxyphenyl]-2-methylbenzenesulfonamide
CID 143906895
N-(3-chloro-2-methylphenyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 7196405
N-(2-chloro-3-pyridinyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 103604457
N-(4-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 7196326
N-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 7475140
N-[5-chloro-2,3-bis(ethenyl)-4-hydroxyphenyl]-3-methoxybenzenesulfonamide
CID 143906940
N-(2-methoxy-5-methylphenyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 5310306
N-(4-bromophenyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 7475132
1,3-dimethyl-N-(2-methylprop-2-enyl)-2,4-dioxopyrimidine-5-sulfonamide
CID 114616428
N-(3-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 7196374
N-methoxy-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 60700424

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2,3-bis(ethenyl)-4-hydroxyphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide?
The IUPAC name of N-[5-chloro-2,3-bis(ethenyl)-4-hydroxyphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide (CID 156749782) is N-[5-chloro-2,3-bis(ethenyl)-4-hydroxyphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide.
What is the SMILES notation for N-[5-chloro-2,3-bis(ethenyl)-4-hydroxyphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide?
The canonical SMILES for N-[5-chloro-2,3-bis(ethenyl)-4-hydroxyphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide is C=Cc1c(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc(Cl)c(O)c1C=C.
What is the InChIKey of N-[5-chloro-2,3-bis(ethenyl)-4-hydroxyphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide?
The InChIKey is ZCXZDKVEOCCCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O5S/c1-5-9-10(6-2)14(21)11(17)7-12(9)18-26(24,25)13-8-19(3)16(23)20(4)15(13)22/h5-8,18,21H,1-2H2,3-4H3.
What are the key properties of N-[5-chloro-2,3-bis(ethenyl)-4-hydroxyphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide?
N-[5-chloro-2,3-bis(ethenyl)-4-hydroxyphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide has a molecular weight of 397.84 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2,3-bis(ethenyl)-4-hydroxyphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide is sourced from PubChem (CID 156749782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).