N-[2,3-bis(ethenyl)-4,5-dihydroxyphenyl]-2-methyl-5-nitrosobenzenesulfonamide

C17H16N2O5S — CID 144779179

IUPACN-[2,3-bis(ethenyl)-4,5-dihydroxyphenyl]-2-methyl-5-nitrosobenzenesulfonamide
SMILESC=Cc1c(NS(=O)(=O)c2cc(N=O)ccc2C)cc(O)c(O)c1C=C
InChIInChI=1S/C17H16N2O5S/c1-4-12-13(5-2)17(21)15(20)9-14(12)19-25(23,24)16-8-11(18-22)7-6-10(16)3/h4-9,19-21H,1-2H2,3H3
InChIKeyLFUCGQMYQLIXET-UHFFFAOYSA-N
MW360.39 g/mol
LogP3.89
Rot. Bonds6

About N-[2,3-bis(ethenyl)-4,5-dihydroxyphenyl]-2-methyl-5-nitrosobenzenesulfonamide

N-[2,3-bis(ethenyl)-4,5-dihydroxyphenyl]-2-methyl-5-nitrosobenzenesulfonamide (PubChem CID 144779179) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is N-[2,3-bis(ethenyl)-4,5-dihydroxyphenyl]-2-methyl-5-nitrosobenzenesulfonamide.

Molecular Properties

Compound NameN-[2,3-bis(ethenyl)-4,5-dihydroxyphenyl]-2-methyl-5-nitrosobenzenesulfonamide
PubChem CID144779179
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC NameN-[2,3-bis(ethenyl)-4,5-dihydroxyphenyl]-2-methyl-5-nitrosobenzenesulfonamide
SMILESC=Cc1c(NS(=O)(=O)c2cc(N=O)ccc2C)cc(O)c(O)c1C=C
InChIInChI=1S/C17H16N2O5S/c1-4-12-13(5-2)17(21)15(20)9-14(12)19-25(23,24)16-8-11(18-22)7-6-10(16)3/h4-9,19-21H,1-2H2,3H3
InChIKeyLFUCGQMYQLIXET-UHFFFAOYSA-N
XLogP3.89
TPSA116.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

3-chloro-N-[5-chloro-2,3-bis(ethenyl)-4-hydroxyphenyl]-2-methylbenzenesulfonamide
CID 143906895
3,4-bis(ethenyl)-5-(methylamino)benzene-1,2-diol
CID 144779247
N-(4-hydroxy-2,5-dimethylphenyl)-2,5-dimethylbenzenesulfonamide
CID 106831940
N-(5-chloro-2-hydroxyphenyl)-5-fluoro-2-methylbenzenesulfonamide
CID 43344384
5-fluoro-N-(4-hydroxy-2,5-dimethylphenyl)-2-methylbenzenesulfonamide
CID 106831907
5-bromo-N-(2-fluoro-5-methylphenyl)-2-methylbenzenesulfonamide
CID 8514846
N-[5-chloro-2,3-bis(ethenyl)-4-hydroxyphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 156749782
N-(2-bromo-5-methylphenyl)-2,5-dimethylbenzenesulfonamide
CID 82757156
5-bromo-N-(2,5-dichlorophenyl)-2-methylbenzenesulfonamide
CID 60661381
5-fluoro-N-(5-fluoro-2-methylphenyl)-2-methylbenzenesulfonamide
CID 47309539
3-[(5-chloro-2-methylphenyl)sulfonylamino]pyridine-2-carboxylic acid
CID 115777996
2-hydroxy-5-[[2-(methanesulfonamido)phenyl]sulfamoyl]-4-methylbenzoic acid
CID 55676420

Frequently Asked Questions

What is the IUPAC name of N-[2,3-bis(ethenyl)-4,5-dihydroxyphenyl]-2-methyl-5-nitrosobenzenesulfonamide?
The IUPAC name of N-[2,3-bis(ethenyl)-4,5-dihydroxyphenyl]-2-methyl-5-nitrosobenzenesulfonamide (CID 144779179) is N-[2,3-bis(ethenyl)-4,5-dihydroxyphenyl]-2-methyl-5-nitrosobenzenesulfonamide.
What is the SMILES notation for N-[2,3-bis(ethenyl)-4,5-dihydroxyphenyl]-2-methyl-5-nitrosobenzenesulfonamide?
The canonical SMILES for N-[2,3-bis(ethenyl)-4,5-dihydroxyphenyl]-2-methyl-5-nitrosobenzenesulfonamide is C=Cc1c(NS(=O)(=O)c2cc(N=O)ccc2C)cc(O)c(O)c1C=C.
What is the InChIKey of N-[2,3-bis(ethenyl)-4,5-dihydroxyphenyl]-2-methyl-5-nitrosobenzenesulfonamide?
The InChIKey is LFUCGQMYQLIXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-4-12-13(5-2)17(21)15(20)9-14(12)19-25(23,24)16-8-11(18-22)7-6-10(16)3/h4-9,19-21H,1-2H2,3H3.
What are the key properties of N-[2,3-bis(ethenyl)-4,5-dihydroxyphenyl]-2-methyl-5-nitrosobenzenesulfonamide?
N-[2,3-bis(ethenyl)-4,5-dihydroxyphenyl]-2-methyl-5-nitrosobenzenesulfonamide has a molecular weight of 360.39 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-bis(ethenyl)-4,5-dihydroxyphenyl]-2-methyl-5-nitrosobenzenesulfonamide is sourced from PubChem (CID 144779179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).