2,5-dichloro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide

C18H20BCl2NO4S — CID 86678947

IUPAC2,5-dichloro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide
SMILESCC1(C)OB(c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)OC1(C)C
InChIInChI=1S/C18H20BCl2NO4S/c1-17(2)18(3,4)26-19(25-17)12-5-8-14(9-6-12)22-27(23,24)16-11-13(20)7-10-15(16)21/h5-11,22H,1-4H3
InChIKeyGRPNDXPBHBXFGR-UHFFFAOYSA-N
MW428.15 g/mol
LogP4.09
Rot. Bonds4

About 2,5-dichloro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide

2,5-dichloro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide (PubChem CID 86678947) has the molecular formula C18H20BCl2NO4S and a molecular weight of 428.15 g/mol. Its IUPAC name is 2,5-dichloro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide
PubChem CID86678947
Molecular FormulaC18H20BCl2NO4S
Molecular Weight428.15 g/mol
Exact Mass427.06
IUPAC Name2,5-dichloro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide
SMILESCC1(C)OB(c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)OC1(C)C
InChIInChI=1S/C18H20BCl2NO4S/c1-17(2)18(3,4)26-19(25-17)12-5-8-14(9-6-12)22-27(23,24)16-11-13(20)7-10-15(16)21/h5-11,22H,1-4H3
InChIKeyGRPNDXPBHBXFGR-UHFFFAOYSA-N
XLogP4.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.15
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-fluoro-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]benzenesulfonamide
CID 164580814
4-[(2,5-dichlorophenyl)sulfonylamino]benzoic acid
CID 776763
methyl 2-chloro-5-[(2,5-dichlorophenyl)sulfonylamino]benzoate
CID 40715475
N-[4-(butan-2-ylsulfamoyl)phenyl]-2,5-dichlorobenzenesulfonamide
CID 2947983
2,5-dichloro-N-[3-[(2,5-dichlorophenyl)sulfonylamino]-4-methylphenyl]benzenesulfonamide
CID 4199762
2,4-dichloro-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 69228032
2,5-dichloro-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide
CID 7303996
4-chloro-2-fluoro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
CID 123322332
2,5-dichloro-N-[4-(cyanomethyl)phenyl]benzenesulfonamide
CID 3841445
2,5-dichloro-N-(3-ethynylphenyl)benzenesulfonamide
CID 30284577
2-amino-5-chloro-N-(4-chlorophenyl)benzenesulfonamide
CID 54888841
2,5-dichloro-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 989106

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide (CID 86678947) is 2,5-dichloro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide is CC1(C)OB(c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)OC1(C)C.
What is the InChIKey of 2,5-dichloro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide?
The InChIKey is GRPNDXPBHBXFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BCl2NO4S/c1-17(2)18(3,4)26-19(25-17)12-5-8-14(9-6-12)22-27(23,24)16-11-13(20)7-10-15(16)21/h5-11,22H,1-4H3.
What are the key properties of 2,5-dichloro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide?
2,5-dichloro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide has a molecular weight of 428.15 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 86678947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).