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

C20H23BClNO5S — CID 66895871

IUPACN-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylsulfonylbenzamide
SMILESCC1(C)OB(c2cc(NC(=O)c3ccc(S(C)(=O)=O)cc3)ccc2Cl)OC1(C)C
InChIInChI=1S/C20H23BClNO5S/c1-19(2)20(3,4)28-21(27-19)16-12-14(8-11-17(16)22)23-18(24)13-6-9-15(10-7-13)29(5,25)26/h6-12H,1-5H3,(H,23,24)
InChIKeyRBKKQAHPCJTIOJ-UHFFFAOYSA-N
MW435.74 g/mol
LogP3.30
Rot. Bonds4

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

N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylsulfonylbenzamide (PubChem CID 66895871) has the molecular formula C20H23BClNO5S and a molecular weight of 435.74 g/mol. Its IUPAC name is N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylsulfonylbenzamide
PubChem CID66895871
Molecular FormulaC20H23BClNO5S
Molecular Weight435.74 g/mol
Exact Mass435.11
IUPAC NameN-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylsulfonylbenzamide
SMILESCC1(C)OB(c2cc(NC(=O)c3ccc(S(C)(=O)=O)cc3)ccc2Cl)OC1(C)C
InChIInChI=1S/C20H23BClNO5S/c1-19(2)20(3,4)28-21(27-19)16-12-14(8-11-17(16)22)23-18(24)13-6-9-15(10-7-13)29(5,25)26/h6-12H,1-5H3,(H,23,24)
InChIKeyRBKKQAHPCJTIOJ-UHFFFAOYSA-N
XLogP3.30
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.74
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 164653314
3-chloro-4-hydroxy-N-(4-methylsulfonylphenyl)benzamide
CID 28518831
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-methylsulfonylbenzamide
CID 26954321
N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,1-difluoromethanesulfonamide
CID 164655745
N-[4-chloro-3-(5-methyl-2-pyridinyl)phenyl]-4-methylsulfonylbenzamide
CID 58227030
N-[4-(chloromethyl)phenyl]-4-methylsulfonylbenzamide
CID 114299897
4-methylsulfonyl-N-(5,6,7,8-tetrahydronaphthalen-2-yl)benzamide
CID 141069790
N-dibenzofuran-2-yl-4-methylsulfonylbenzamide
CID 18081219
4-(dimethylsulfamoyl)-N-(4-methylsulfonylphenyl)benzamide
CID 4845311
4-methylsulfonyl-N-(4-phenylphenyl)benzamide
CID 7998967
[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-cyclopropylmethanone
CID 75487024
2-chloro-N-(4-methylsulfonylphenyl)-5-sulfanylbenzamide
CID 107021766

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylsulfonylbenzamide?
The IUPAC name of N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylsulfonylbenzamide (CID 66895871) is N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylsulfonylbenzamide?
The canonical SMILES for N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylsulfonylbenzamide is CC1(C)OB(c2cc(NC(=O)c3ccc(S(C)(=O)=O)cc3)ccc2Cl)OC1(C)C.
What is the InChIKey of N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylsulfonylbenzamide?
The InChIKey is RBKKQAHPCJTIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BClNO5S/c1-19(2)20(3,4)28-21(27-19)16-12-14(8-11-17(16)22)23-18(24)13-6-9-15(10-7-13)29(5,25)26/h6-12H,1-5H3,(H,23,24).
What are the key properties of N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylsulfonylbenzamide?
N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylsulfonylbenzamide has a molecular weight of 435.74 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 66895871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).