acetyl chloride;4-bromo-3-methylbenzenesulfonamide;4-bromo-3-methylbenzenesulfonyl chloride;N-(4-bromo-3-methylphenyl)sulfonylacetamide;1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]sulfonylpropan-2-one;2-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine

C68H78BBr3Cl2N6O13S4 — CID 158624647

IUPACacetyl chloride;4-bromo-3-methylbenzenesulfonamide;4-bromo-3-methylbenzenesulfonyl chloride;N-(4-bromo-3-methylphenyl)sulfonylacetamide;1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]sulfonylpropan-2-one;2-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine
SMILESCC(=O)CS(=O)(=O)c1ccc(-c2cncc(-c3ccnc(C(C)(C)C)c3)c2)c(C)c1.CC(=O)Cl.CC(=O)NS(=O)(=O)c1ccc(Br)c(C)c1.CC(C)c1cc(-c2cncc(B3OC(C)(C)C(C)(C)O3)c2)ccn1.Cc1cc(S(=O)(=O)Cl)ccc1Br.Cc1cc(S(N)(=O)=O)ccc1Br
InChIInChI=1S/C24H26N2O3S.C19H25BN2O2.C9H10BrNO3S.C7H6BrClO2S.C7H8BrNO2S.C2H3ClO/c1-16-10-21(30(28,29)15-17(2)27)6-7-22(16)20-11-19(13-25-14-20)18-8-9-26-23(12-18)24(3,4)5;1-13(2)17-10-14(7-8-22-17)15-9-16(12-21-11-15)20-23-18(3,4)19(5,6)24-20;1-6-5-8(3-4-9(6)10)15(13,14)11-7(2)12;2*1-5-4-6(12(9,10)11)2-3-7(5)8;1-2(3)4/h6-14H,15H2,1-5H3;7-13H,1-6H3;3-5H,1-2H3,(H,11,12);2-4H,1H3;2-4H,1H3,(H2,9,10,11);1H3
InChIKeyHYKXLCIPCSFHPC-UHFFFAOYSA-N
MW1637.10 g/mol
LogP14.79
Rot. Bonds12

About acetyl chloride;4-bromo-3-methylbenzenesulfonamide;4-bromo-3-methylbenzenesulfonyl chloride;N-(4-bromo-3-methylphenyl)sulfonylacetamide;1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]sulfonylpropan-2-one;2-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine

acetyl chloride;4-bromo-3-methylbenzenesulfonamide;4-bromo-3-methylbenzenesulfonyl chloride;N-(4-bromo-3-methylphenyl)sulfonylacetamide;1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]sulfonylpropan-2-one;2-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine (PubChem CID 158624647) has the molecular formula C68H78BBr3Cl2N6O13S4 and a molecular weight of 1637.10 g/mol. Its IUPAC name is acetyl chloride;4-bromo-3-methylbenzenesulfonamide;4-bromo-3-methylbenzenesulfonyl chloride;N-(4-bromo-3-methylphenyl)sulfonylacetamide;1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]sulfonylpropan-2-one;2-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine.

Molecular Properties

Compound Nameacetyl chloride;4-bromo-3-methylbenzenesulfonamide;4-bromo-3-methylbenzenesulfonyl chloride;N-(4-bromo-3-methylphenyl)sulfonylacetamide;1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]sulfonylpropan-2-one;2-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine
PubChem CID158624647
Molecular FormulaC68H78BBr3Cl2N6O13S4
Molecular Weight1637.10 g/mol
Exact Mass1632.15
IUPAC Nameacetyl chloride;4-bromo-3-methylbenzenesulfonamide;4-bromo-3-methylbenzenesulfonyl chloride;N-(4-bromo-3-methylphenyl)sulfonylacetamide;1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]sulfonylpropan-2-one;2-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine
SMILESCC(=O)CS(=O)(=O)c1ccc(-c2cncc(-c3ccnc(C(C)(C)C)c3)c2)c(C)c1.CC(=O)Cl.CC(=O)NS(=O)(=O)c1ccc(Br)c(C)c1.CC(C)c1cc(-c2cncc(B3OC(C)(C)C(C)(C)O3)c2)ccn1.Cc1cc(S(=O)(=O)Cl)ccc1Br.Cc1cc(S(N)(=O)=O)ccc1Br
InChIInChI=1S/C24H26N2O3S.C19H25BN2O2.C9H10BrNO3S.C7H6BrClO2S.C7H8BrNO2S.C2H3ClO/c1-16-10-21(30(28,29)15-17(2)27)6-7-22(16)20-11-19(13-25-14-20)18-8-9-26-23(12-18)24(3,4)5;1-13(2)17-10-14(7-8-22-17)15-9-16(12-21-11-15)20-23-18(3,4)19(5,6)24-20;1-6-5-8(3-4-9(6)10)15(13,14)11-7(2)12;2*1-5-4-6(12(9,10)11)2-3-7(5)8;1-2(3)4/h6-14H,15H2,1-5H3;7-13H,1-6H3;3-5H,1-2H3,(H,11,12);2-4H,1H3;2-4H,1H3,(H2,9,10,11);1H3
InChIKeyHYKXLCIPCSFHPC-UHFFFAOYSA-N
XLogP14.79
TPSA295.84 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001637.10
LogP ≤ 514.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze acetyl chloride;4-bromo-3-methylbenzenesulfonamide;4-bromo-3-methylbenzenesulfonyl chloride;N-(4-bromo-3-methylphenyl)sulfonylacetamide;1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]sulfonylpropan-2-one;2-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetyl chloride;4-bromo-3-methylbenzenesulfonamide;4-bromo-3-methylbenzenesulfonyl chloride;N-(4-bromo-3-methylphenyl)sulfonylacetamide;1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]sulfonylpropan-2-one;2-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine?
The IUPAC name of acetyl chloride;4-bromo-3-methylbenzenesulfonamide;4-bromo-3-methylbenzenesulfonyl chloride;N-(4-bromo-3-methylphenyl)sulfonylacetamide;1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]sulfonylpropan-2-one;2-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine (CID 158624647) is acetyl chloride;4-bromo-3-methylbenzenesulfonamide;4-bromo-3-methylbenzenesulfonyl chloride;N-(4-bromo-3-methylphenyl)sulfonylacetamide;1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]sulfonylpropan-2-one;2-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine.
What is the SMILES notation for acetyl chloride;4-bromo-3-methylbenzenesulfonamide;4-bromo-3-methylbenzenesulfonyl chloride;N-(4-bromo-3-methylphenyl)sulfonylacetamide;1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]sulfonylpropan-2-one;2-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine?
The canonical SMILES for acetyl chloride;4-bromo-3-methylbenzenesulfonamide;4-bromo-3-methylbenzenesulfonyl chloride;N-(4-bromo-3-methylphenyl)sulfonylacetamide;1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]sulfonylpropan-2-one;2-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine is CC(=O)CS(=O)(=O)c1ccc(-c2cncc(-c3ccnc(C(C)(C)C)c3)c2)c(C)c1.CC(=O)Cl.CC(=O)NS(=O)(=O)c1ccc(Br)c(C)c1.CC(C)c1cc(-c2cncc(B3OC(C)(C)C(C)(C)O3)c2)ccn1.Cc1cc(S(=O)(=O)Cl)ccc1Br.Cc1cc(S(N)(=O)=O)ccc1Br.
What is the InChIKey of acetyl chloride;4-bromo-3-methylbenzenesulfonamide;4-bromo-3-methylbenzenesulfonyl chloride;N-(4-bromo-3-methylphenyl)sulfonylacetamide;1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]sulfonylpropan-2-one;2-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine?
The InChIKey is HYKXLCIPCSFHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S.C19H25BN2O2.C9H10BrNO3S.C7H6BrClO2S.C7H8BrNO2S.C2H3ClO/c1-16-10-21(30(28,29)15-17(2)27)6-7-22(16)20-11-19(13-25-14-20)18-8-9-26-23(12-18)24(3,4)5;1-13(2)17-10-14(7-8-22-17)15-9-16(12-21-11-15)20-23-18(3,4)19(5,6)24-20;1-6-5-8(3-4-9(6)10)15(13,14)11-7(2)12;2*1-5-4-6(12(9,10)11)2-3-7(5)8;1-2(3)4/h6-14H,15H2,1-5H3;7-13H,1-6H3;3-5H,1-2H3,(H,11,12);2-4H,1H3;2-4H,1H3,(H2,9,10,11);1H3.
What are the key properties of acetyl chloride;4-bromo-3-methylbenzenesulfonamide;4-bromo-3-methylbenzenesulfonyl chloride;N-(4-bromo-3-methylphenyl)sulfonylacetamide;1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]sulfonylpropan-2-one;2-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine?
acetyl chloride;4-bromo-3-methylbenzenesulfonamide;4-bromo-3-methylbenzenesulfonyl chloride;N-(4-bromo-3-methylphenyl)sulfonylacetamide;1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]sulfonylpropan-2-one;2-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine has a molecular weight of 1637.10 g/mol, XLogP of 14.79, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;4-bromo-3-methylbenzenesulfonamide;4-bromo-3-methylbenzenesulfonyl chloride;N-(4-bromo-3-methylphenyl)sulfonylacetamide;1-[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-methylphenyl]sulfonylpropan-2-one;2-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine is sourced from PubChem (CID 158624647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).