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

C19H23BClNO4S — CID 122399968

IUPAC3-chloro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1NS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C19H23BClNO4S/c1-13-9-10-14(20-25-18(2,3)19(4,5)26-20)11-17(13)22-27(23,24)16-8-6-7-15(21)12-16/h6-12,22H,1-5H3
InChIKeyXYGHCGWFDRXZRN-UHFFFAOYSA-N
MW407.73 g/mol
LogP3.75
Rot. Bonds4

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

3-chloro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide (PubChem CID 122399968) has the molecular formula C19H23BClNO4S and a molecular weight of 407.73 g/mol. Its IUPAC name is 3-chloro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide
PubChem CID122399968
Molecular FormulaC19H23BClNO4S
Molecular Weight407.73 g/mol
Exact Mass407.11
IUPAC Name3-chloro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide
SMILESCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1NS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C19H23BClNO4S/c1-13-9-10-14(20-25-18(2,3)19(4,5)26-20)11-17(13)22-27(23,24)16-8-6-7-15(21)12-16/h6-12,22H,1-5H3
InChIKeyXYGHCGWFDRXZRN-UHFFFAOYSA-N
XLogP3.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.73
LogP ≤ 53.75
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

4-methyl-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide
CID 169370628
3-chloro-N-(2-methylphenyl)benzenesulfonamide
CID 26952259
N,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 151988900
N-(5-chloro-2-methylphenyl)-3,4-dimethylbenzenesulfonamide
CID 2697102
3-[(5-chloro-2-methylphenyl)sulfamoyl]benzoic acid
CID 8504645
3-acetyl-N-(5-chloro-2-methylphenyl)benzenesulfonamide
CID 8504652
4-chloro-2-fluoro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
CID 123322332
N-(2,5-dimethylphenyl)-3-methylbenzenesulfonamide
CID 47104321
3-chloro-N-(2,4-dichlorophenyl)benzenesulfonamide
CID 26952629
N-(5-chloro-2-methylphenyl)-3-(hydrazinecarbonyl)benzenesulfonamide
CID 100657069
2-fluoro-N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-methylbenzenesulfonamide
CID 164769176
3-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
CID 8500608

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide (CID 122399968) is 3-chloro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide is Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1NS(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide?
The InChIKey is XYGHCGWFDRXZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BClNO4S/c1-13-9-10-14(20-25-18(2,3)19(4,5)26-20)11-17(13)22-27(23,24)16-8-6-7-15(21)12-16/h6-12,22H,1-5H3.
What are the key properties of 3-chloro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide?
3-chloro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide has a molecular weight of 407.73 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 122399968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).