4-methylsulfanylaniline;N-(4-methylsulfanylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

C40H50B2N2O7S2 — CID 163635299

IUPAC4-methylsulfanylaniline;N-(4-methylsulfanylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
SMILESCC1(C)OB(c2ccc(C(=O)O)cc2)OC1(C)C.CSc1ccc(N)cc1.CSc1ccc(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C20H24BNO3S.C13H17BO4.C7H9NS/c1-19(2)20(3,4)25-21(24-19)15-8-6-14(7-9-15)18(23)22-16-10-12-17(26-5)13-11-16;1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16;1-9-7-4-2-6(8)3-5-7/h6-13H,1-5H3,(H,22,23);5-8H,1-4H3,(H,15,16);2-5H,8H2,1H3
InChIKeyHZOPJQFGBOFPLV-UHFFFAOYSA-N
MW756.61 g/mol
LogP7.63
Rot. Bonds7

About 4-methylsulfanylaniline;N-(4-methylsulfanylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

4-methylsulfanylaniline;N-(4-methylsulfanylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (PubChem CID 163635299) has the molecular formula C40H50B2N2O7S2 and a molecular weight of 756.61 g/mol. Its IUPAC name is 4-methylsulfanylaniline;N-(4-methylsulfanylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.

Molecular Properties

Compound Name4-methylsulfanylaniline;N-(4-methylsulfanylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
PubChem CID163635299
Molecular FormulaC40H50B2N2O7S2
Molecular Weight756.61 g/mol
Exact Mass756.32
IUPAC Name4-methylsulfanylaniline;N-(4-methylsulfanylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
SMILESCC1(C)OB(c2ccc(C(=O)O)cc2)OC1(C)C.CSc1ccc(N)cc1.CSc1ccc(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C20H24BNO3S.C13H17BO4.C7H9NS/c1-19(2)20(3,4)25-21(24-19)15-8-6-14(7-9-15)18(23)22-16-10-12-17(26-5)13-11-16;1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16;1-9-7-4-2-6(8)3-5-7/h6-13H,1-5H3,(H,22,23);5-8H,1-4H3,(H,15,16);2-5H,8H2,1H3
InChIKeyHZOPJQFGBOFPLV-UHFFFAOYSA-N
XLogP7.63
TPSA129.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.61
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 162476624
N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 57415689
7-amino-4-(trifluoromethyl)chromen-2-one;N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 157358062
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;[4-(1,3-thiazole-4-carbonylamino)phenyl]boronic acid;1,3-thiazole-4-carboxylic acid
CID 159977669
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71113879
N-(4-iodophenyl)-4-methylsulfanylbenzamide
CID 8571979
1-(4-methylsulfanylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one
CID 163503565
N-ethyl-4-[(4-methylsulfanylbenzoyl)amino]benzamide
CID 78892378
4-methylsulfanyl-N-[4-[[4-[(4-methylsulfanylbenzoyl)amino]phenyl]methyl]phenyl]benzamide
CID 43980966
3-[(4-methylsulfanylbenzoyl)amino]benzoic acid
CID 43238382
4-amino-N-(4-aminophenyl)benzamide;ethanamine
CID 19078068
4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]aniline
CID 176656505

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanylaniline;N-(4-methylsulfanylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The IUPAC name of 4-methylsulfanylaniline;N-(4-methylsulfanylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (CID 163635299) is 4-methylsulfanylaniline;N-(4-methylsulfanylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.
What is the SMILES notation for 4-methylsulfanylaniline;N-(4-methylsulfanylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The canonical SMILES for 4-methylsulfanylaniline;N-(4-methylsulfanylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is CC1(C)OB(c2ccc(C(=O)O)cc2)OC1(C)C.CSc1ccc(N)cc1.CSc1ccc(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1.
What is the InChIKey of 4-methylsulfanylaniline;N-(4-methylsulfanylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The InChIKey is HZOPJQFGBOFPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BNO3S.C13H17BO4.C7H9NS/c1-19(2)20(3,4)25-21(24-19)15-8-6-14(7-9-15)18(23)22-16-10-12-17(26-5)13-11-16;1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16;1-9-7-4-2-6(8)3-5-7/h6-13H,1-5H3,(H,22,23);5-8H,1-4H3,(H,15,16);2-5H,8H2,1H3.
What are the key properties of 4-methylsulfanylaniline;N-(4-methylsulfanylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
4-methylsulfanylaniline;N-(4-methylsulfanylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid has a molecular weight of 756.61 g/mol, XLogP of 7.63, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanylaniline;N-(4-methylsulfanylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is sourced from PubChem (CID 163635299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).