N-(2-hydroxyethyl)-3-[5-(2-hydroxyethylsulfamoyl)cyclohexa-1,3-dien-1-yl]sulfonylbenzenesulfonamide

C16H22N2O8S3 — CID 129262280

IUPACN-(2-hydroxyethyl)-3-[5-(2-hydroxyethylsulfamoyl)cyclohexa-1,3-dien-1-yl]sulfonylbenzenesulfonamide
SMILESO=S(=O)(NCCO)c1cccc(S(=O)(=O)C2=CC=CC(S(=O)(=O)NCCO)C2)c1
InChIInChI=1S/C16H22N2O8S3/c19-9-7-17-28(23,24)15-5-1-3-13(11-15)27(21,22)14-4-2-6-16(12-14)29(25,26)18-8-10-20/h1-6,11,16-20H,7-10,12H2
InChIKeyUJGQKCWUCAMXNK-UHFFFAOYSA-N
MW466.56 g/mol
LogP-1.14
Rot. Bonds10

About N-(2-hydroxyethyl)-3-[5-(2-hydroxyethylsulfamoyl)cyclohexa-1,3-dien-1-yl]sulfonylbenzenesulfonamide

N-(2-hydroxyethyl)-3-[5-(2-hydroxyethylsulfamoyl)cyclohexa-1,3-dien-1-yl]sulfonylbenzenesulfonamide (PubChem CID 129262280) has the molecular formula C16H22N2O8S3 and a molecular weight of 466.56 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-[5-(2-hydroxyethylsulfamoyl)cyclohexa-1,3-dien-1-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-[5-(2-hydroxyethylsulfamoyl)cyclohexa-1,3-dien-1-yl]sulfonylbenzenesulfonamide
PubChem CID129262280
Molecular FormulaC16H22N2O8S3
Molecular Weight466.56 g/mol
Exact Mass466.05
IUPAC NameN-(2-hydroxyethyl)-3-[5-(2-hydroxyethylsulfamoyl)cyclohexa-1,3-dien-1-yl]sulfonylbenzenesulfonamide
SMILESO=S(=O)(NCCO)c1cccc(S(=O)(=O)C2=CC=CC(S(=O)(=O)NCCO)C2)c1
InChIInChI=1S/C16H22N2O8S3/c19-9-7-17-28(23,24)15-5-1-3-13(11-15)27(21,22)14-4-2-6-16(12-14)29(25,26)18-8-10-20/h1-6,11,16-20H,7-10,12H2
InChIKeyUJGQKCWUCAMXNK-UHFFFAOYSA-N
XLogP-1.14
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 5-1.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-hydroxyethyl)-3-methoxybenzenesulfonamide
CID 81258228
3-(2-hydroxyethylsulfamoyl)benzamide
CID 69287741
3-cyano-N-(2-hydroxyethyl)benzenesulfonamide
CID 43502071
3-chloro-N-(5-hydroxypentyl)benzenesulfonamide
CID 69467627
3-N-[2-(2-hydroxyethoxy)ethyl]benzene-1,3-disulfonamide
CID 62497976
3-acetyl-N-(3-hydroxypropyl)benzenesulfonamide
CID 43501553
3-cyano-N-(4-hydroxybutyl)benzenesulfonamide
CID 106842266
3-(benzenesulfonyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 11978633
3-chloro-N-(5-iodopentyl)benzenesulfonamide
CID 107322870
2-N,7-N-bis(3-hydroxypropyl)-9H-fluorene-2,7-disulfonamide
CID 654673
3-[3-(2-hydroxyethoxy)propylsulfamoyl]benzoic acid
CID 106305240
3-amino-4-hydroxy-N-(2-hydroxyethyl)benzenesulfonamide
CID 43345879

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-[5-(2-hydroxyethylsulfamoyl)cyclohexa-1,3-dien-1-yl]sulfonylbenzenesulfonamide?
The IUPAC name of N-(2-hydroxyethyl)-3-[5-(2-hydroxyethylsulfamoyl)cyclohexa-1,3-dien-1-yl]sulfonylbenzenesulfonamide (CID 129262280) is N-(2-hydroxyethyl)-3-[5-(2-hydroxyethylsulfamoyl)cyclohexa-1,3-dien-1-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N-(2-hydroxyethyl)-3-[5-(2-hydroxyethylsulfamoyl)cyclohexa-1,3-dien-1-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for N-(2-hydroxyethyl)-3-[5-(2-hydroxyethylsulfamoyl)cyclohexa-1,3-dien-1-yl]sulfonylbenzenesulfonamide is O=S(=O)(NCCO)c1cccc(S(=O)(=O)C2=CC=CC(S(=O)(=O)NCCO)C2)c1.
What is the InChIKey of N-(2-hydroxyethyl)-3-[5-(2-hydroxyethylsulfamoyl)cyclohexa-1,3-dien-1-yl]sulfonylbenzenesulfonamide?
The InChIKey is UJGQKCWUCAMXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O8S3/c19-9-7-17-28(23,24)15-5-1-3-13(11-15)27(21,22)14-4-2-6-16(12-14)29(25,26)18-8-10-20/h1-6,11,16-20H,7-10,12H2.
What are the key properties of N-(2-hydroxyethyl)-3-[5-(2-hydroxyethylsulfamoyl)cyclohexa-1,3-dien-1-yl]sulfonylbenzenesulfonamide?
N-(2-hydroxyethyl)-3-[5-(2-hydroxyethylsulfamoyl)cyclohexa-1,3-dien-1-yl]sulfonylbenzenesulfonamide has a molecular weight of 466.56 g/mol, XLogP of -1.14, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3-[5-(2-hydroxyethylsulfamoyl)cyclohexa-1,3-dien-1-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 129262280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).