5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxy-N-(6-methylspiro[3.3]heptan-2-yl)benzenesulfonamide

C20H20BrCl2NO4S — CID 161337015

IUPAC5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxy-N-(6-methylspiro[3.3]heptan-2-yl)benzenesulfonamide
SMILESCC1CC2(C1)CC(NS(=O)(=O)c1cc(Oc3c(Cl)cc(Br)cc3Cl)ccc1O)C2
InChIInChI=1S/C20H20BrCl2NO4S/c1-11-7-20(8-11)9-13(10-20)24-29(26,27)18-6-14(2-3-17(18)25)28-19-15(22)4-12(21)5-16(19)23/h2-6,11,13,24-25H,7-10H2,1H3
InChIKeySVUUELVCMCCNKH-UHFFFAOYSA-N
MW521.26 g/mol
LogP6.11
Rot. Bonds5

About 5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxy-N-(6-methylspiro[3.3]heptan-2-yl)benzenesulfonamide

5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxy-N-(6-methylspiro[3.3]heptan-2-yl)benzenesulfonamide (PubChem CID 161337015) has the molecular formula C20H20BrCl2NO4S and a molecular weight of 521.26 g/mol. Its IUPAC name is 5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxy-N-(6-methylspiro[3.3]heptan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxy-N-(6-methylspiro[3.3]heptan-2-yl)benzenesulfonamide
PubChem CID161337015
Molecular FormulaC20H20BrCl2NO4S
Molecular Weight521.26 g/mol
Exact Mass518.97
IUPAC Name5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxy-N-(6-methylspiro[3.3]heptan-2-yl)benzenesulfonamide
SMILESCC1CC2(C1)CC(NS(=O)(=O)c1cc(Oc3c(Cl)cc(Br)cc3Cl)ccc1O)C2
InChIInChI=1S/C20H20BrCl2NO4S/c1-11-7-20(8-11)9-13(10-20)24-29(26,27)18-6-14(2-3-17(18)25)28-19-15(22)4-12(21)5-16(19)23/h2-6,11,13,24-25H,7-10H2,1H3
InChIKeySVUUELVCMCCNKH-UHFFFAOYSA-N
XLogP6.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.26
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-chloro-6-methylphenoxy)-N-cyclopentyl-2-hydroxybenzenesulfonamide
CID 141027231
2-[3,5-dichloro-4-[3-(cyclobutylsulfamoyl)-4-hydroxyphenoxy]anilino]-2-oxoacetic acid
CID 18614233
N-cyclohexyl-5-[2,6-dichloro-4-(2,4-dioxoimidazolidin-1-yl)phenoxy]-2-hydroxybenzenesulfonamide
CID 24785046
3-[3,5-dichloro-4-[3-(cyclohexylsulfamoyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
CID 22344955
5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxy-N-[1-(methylsulfanylmethyl)cyclopropyl]benzenesulfonamide;5-(4-bromo-2,6-dichlorophenoxy)-2-methoxy-N-[1-(methylsulfanylmethyl)cyclopropyl]benzenesulfonamide;tribromoborane
CID 158132986
(4-hydroxyphenyl) N-[4-[3-(2-bicyclo[2.2.1]heptanylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichlorophenyl]carbamate
CID 68900588
5-(4-amino-2,6-dichlorophenoxy)-N-cyclobutyl-2-methoxypyridine-3-sulfonamide;5-(4-bromo-2,6-dichlorophenoxy)-N-cyclobutyl-2-methoxypyridine-3-sulfonamide
CID 161196012
4-(4-bromo-2,6-dichlorophenoxy)-2-(4,4-difluoropiperidin-1-yl)sulfonylphenol;5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxybenzenesulfonyl chloride;4,4-difluoropiperidine
CID 162215981
5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzenesulfonamide
CID 22339422
N-[3-[[5-[2,6-dichloro-4-[6-(difluoromethyl)-3,5-dioxo-1,2,4-triazin-2-yl]phenoxy]-2-hydroxyphenyl]sulfonylamino]cyclobutyl]cyclopropanecarboxamide
CID 160911071
5-bromo-1,3-dichloro-2-(4-methoxy-3-methylsulfonylphenoxy)benzene;5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfonyl chloride
CID 162198444
ethyl 2-[4-[3-(cyclohexylsulfamoyl)-4-hydroxyphenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 54037129

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxy-N-(6-methylspiro[3.3]heptan-2-yl)benzenesulfonamide?
The IUPAC name of 5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxy-N-(6-methylspiro[3.3]heptan-2-yl)benzenesulfonamide (CID 161337015) is 5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxy-N-(6-methylspiro[3.3]heptan-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxy-N-(6-methylspiro[3.3]heptan-2-yl)benzenesulfonamide?
The canonical SMILES for 5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxy-N-(6-methylspiro[3.3]heptan-2-yl)benzenesulfonamide is CC1CC2(C1)CC(NS(=O)(=O)c1cc(Oc3c(Cl)cc(Br)cc3Cl)ccc1O)C2.
What is the InChIKey of 5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxy-N-(6-methylspiro[3.3]heptan-2-yl)benzenesulfonamide?
The InChIKey is SVUUELVCMCCNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrCl2NO4S/c1-11-7-20(8-11)9-13(10-20)24-29(26,27)18-6-14(2-3-17(18)25)28-19-15(22)4-12(21)5-16(19)23/h2-6,11,13,24-25H,7-10H2,1H3.
What are the key properties of 5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxy-N-(6-methylspiro[3.3]heptan-2-yl)benzenesulfonamide?
5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxy-N-(6-methylspiro[3.3]heptan-2-yl)benzenesulfonamide has a molecular weight of 521.26 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxy-N-(6-methylspiro[3.3]heptan-2-yl)benzenesulfonamide is sourced from PubChem (CID 161337015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).