N-(7-bromo-1,2-benzoxazol-3-yl)-5-ethyl-2-methoxybenzenesulfonamide;5-ethyl-2-methoxy-N-(7-pyrimidin-5-yl-1,2-benzoxazol-3-yl)benzenesulfonamide;methane;pyrimidin-5-ylboronic acid

C42H46BBrN8O10S2 — CID 160794421

IUPACN-(7-bromo-1,2-benzoxazol-3-yl)-5-ethyl-2-methoxybenzenesulfonamide;5-ethyl-2-methoxy-N-(7-pyrimidin-5-yl-1,2-benzoxazol-3-yl)benzenesulfonamide;methane;pyrimidin-5-ylboronic acid
SMILESC.C.CCc1ccc(OC)c(S(=O)(=O)Nc2noc3c(-c4cncnc4)cccc23)c1.CCc1ccc(OC)c(S(=O)(=O)Nc2noc3c(Br)cccc23)c1.OB(O)c1cncnc1
InChIInChI=1S/C20H18N4O4S.C16H15BrN2O4S.C4H5BN2O2.2CH4/c1-3-13-7-8-17(27-2)18(9-13)29(25,26)24-20-16-6-4-5-15(19(16)28-23-20)14-10-21-12-22-11-14;1-3-10-7-8-13(22-2)14(9-10)24(20,21)19-16-11-5-4-6-12(17)15(11)23-18-16;8-5(9)4-1-6-3-7-2-4;;/h4-12H,3H2,1-2H3,(H,23,24);4-9H,3H2,1-2H3,(H,18,19);1-3,8-9H;2*1H4
InChIKeySCGDJYIOWIXCKQ-UHFFFAOYSA-N
MW977.73 g/mol
LogP7.05
Rot. Bonds12

About N-(7-bromo-1,2-benzoxazol-3-yl)-5-ethyl-2-methoxybenzenesulfonamide;5-ethyl-2-methoxy-N-(7-pyrimidin-5-yl-1,2-benzoxazol-3-yl)benzenesulfonamide;methane;pyrimidin-5-ylboronic acid

N-(7-bromo-1,2-benzoxazol-3-yl)-5-ethyl-2-methoxybenzenesulfonamide;5-ethyl-2-methoxy-N-(7-pyrimidin-5-yl-1,2-benzoxazol-3-yl)benzenesulfonamide;methane;pyrimidin-5-ylboronic acid (PubChem CID 160794421) has the molecular formula C42H46BBrN8O10S2 and a molecular weight of 977.73 g/mol. Its IUPAC name is N-(7-bromo-1,2-benzoxazol-3-yl)-5-ethyl-2-methoxybenzenesulfonamide;5-ethyl-2-methoxy-N-(7-pyrimidin-5-yl-1,2-benzoxazol-3-yl)benzenesulfonamide;methane;pyrimidin-5-ylboronic acid.

Molecular Properties

Compound NameN-(7-bromo-1,2-benzoxazol-3-yl)-5-ethyl-2-methoxybenzenesulfonamide;5-ethyl-2-methoxy-N-(7-pyrimidin-5-yl-1,2-benzoxazol-3-yl)benzenesulfonamide;methane;pyrimidin-5-ylboronic acid
PubChem CID160794421
Molecular FormulaC42H46BBrN8O10S2
Molecular Weight977.73 g/mol
Exact Mass976.21
IUPAC NameN-(7-bromo-1,2-benzoxazol-3-yl)-5-ethyl-2-methoxybenzenesulfonamide;5-ethyl-2-methoxy-N-(7-pyrimidin-5-yl-1,2-benzoxazol-3-yl)benzenesulfonamide;methane;pyrimidin-5-ylboronic acid
SMILESC.C.CCc1ccc(OC)c(S(=O)(=O)Nc2noc3c(-c4cncnc4)cccc23)c1.CCc1ccc(OC)c(S(=O)(=O)Nc2noc3c(Br)cccc23)c1.OB(O)c1cncnc1
InChIInChI=1S/C20H18N4O4S.C16H15BrN2O4S.C4H5BN2O2.2CH4/c1-3-13-7-8-17(27-2)18(9-13)29(25,26)24-20-16-6-4-5-15(19(16)28-23-20)14-10-21-12-22-11-14;1-3-10-7-8-13(22-2)14(9-10)24(20,21)19-16-11-5-4-6-12(17)15(11)23-18-16;8-5(9)4-1-6-3-7-2-4;;/h4-12H,3H2,1-2H3,(H,23,24);4-9H,3H2,1-2H3,(H,18,19);1-3,8-9H;2*1H4
InChIKeySCGDJYIOWIXCKQ-UHFFFAOYSA-N
XLogP7.05
TPSA254.88 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.73
LogP ≤ 57.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-(7-bromo-1,2-benzoxazol-3-yl)-5-ethyl-2-methoxybenzenesulfonamide;5-ethyl-2-methoxy-N-(7-pyrimidin-5-yl-1,2-benzoxazol-3-yl)benzenesulfonamide;methane;pyrimidin-5-ylboronic acid with MolForge

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Related Compounds

7-bromo-N-(5-ethyl-2-methoxyphenyl)sulfanyl-1,2-benzoxazol-3-amine
CID 153376407
N-(6-ethoxy-1,2-benzoxazol-3-yl)-5-ethyl-2-methoxybenzenesulfonamide
CID 146288847
5-ethyl-2-methoxy-N-[5-(1-methylpyrazol-4-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 146289029
5-bromo-N-(3-ethylphenyl)-2-methoxybenzenesulfonamide
CID 26979755
N-[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]phenyl]acetamide
CID 110757886
N-[2-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methoxy]ethyl]prop-2-ynamide
CID 169078811
N-[6-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-ylmethyl)-4-methoxy-1,2-benzoxazol-3-yl]-5-ethyl-2-methoxybenzenesulfonamide
CID 170149960
5-ethyl-2-methoxy-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 9267842
N-benzyl-5-ethyl-2-methoxybenzenesulfonamide
CID 847868
ethyl 5-[3-[(2,6-dimethylphenyl)sulfamoyl]-4-methoxyphenyl]-1,2-oxazole-3-carboxylate
CID 20941007
5-cyclopropyl-2-methoxy-N-[6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155411196
2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155411211

Frequently Asked Questions

What is the IUPAC name of N-(7-bromo-1,2-benzoxazol-3-yl)-5-ethyl-2-methoxybenzenesulfonamide;5-ethyl-2-methoxy-N-(7-pyrimidin-5-yl-1,2-benzoxazol-3-yl)benzenesulfonamide;methane;pyrimidin-5-ylboronic acid?
The IUPAC name of N-(7-bromo-1,2-benzoxazol-3-yl)-5-ethyl-2-methoxybenzenesulfonamide;5-ethyl-2-methoxy-N-(7-pyrimidin-5-yl-1,2-benzoxazol-3-yl)benzenesulfonamide;methane;pyrimidin-5-ylboronic acid (CID 160794421) is N-(7-bromo-1,2-benzoxazol-3-yl)-5-ethyl-2-methoxybenzenesulfonamide;5-ethyl-2-methoxy-N-(7-pyrimidin-5-yl-1,2-benzoxazol-3-yl)benzenesulfonamide;methane;pyrimidin-5-ylboronic acid.
What is the SMILES notation for N-(7-bromo-1,2-benzoxazol-3-yl)-5-ethyl-2-methoxybenzenesulfonamide;5-ethyl-2-methoxy-N-(7-pyrimidin-5-yl-1,2-benzoxazol-3-yl)benzenesulfonamide;methane;pyrimidin-5-ylboronic acid?
The canonical SMILES for N-(7-bromo-1,2-benzoxazol-3-yl)-5-ethyl-2-methoxybenzenesulfonamide;5-ethyl-2-methoxy-N-(7-pyrimidin-5-yl-1,2-benzoxazol-3-yl)benzenesulfonamide;methane;pyrimidin-5-ylboronic acid is C.C.CCc1ccc(OC)c(S(=O)(=O)Nc2noc3c(-c4cncnc4)cccc23)c1.CCc1ccc(OC)c(S(=O)(=O)Nc2noc3c(Br)cccc23)c1.OB(O)c1cncnc1.
What is the InChIKey of N-(7-bromo-1,2-benzoxazol-3-yl)-5-ethyl-2-methoxybenzenesulfonamide;5-ethyl-2-methoxy-N-(7-pyrimidin-5-yl-1,2-benzoxazol-3-yl)benzenesulfonamide;methane;pyrimidin-5-ylboronic acid?
The InChIKey is SCGDJYIOWIXCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S.C16H15BrN2O4S.C4H5BN2O2.2CH4/c1-3-13-7-8-17(27-2)18(9-13)29(25,26)24-20-16-6-4-5-15(19(16)28-23-20)14-10-21-12-22-11-14;1-3-10-7-8-13(22-2)14(9-10)24(20,21)19-16-11-5-4-6-12(17)15(11)23-18-16;8-5(9)4-1-6-3-7-2-4;;/h4-12H,3H2,1-2H3,(H,23,24);4-9H,3H2,1-2H3,(H,18,19);1-3,8-9H;2*1H4.
What are the key properties of N-(7-bromo-1,2-benzoxazol-3-yl)-5-ethyl-2-methoxybenzenesulfonamide;5-ethyl-2-methoxy-N-(7-pyrimidin-5-yl-1,2-benzoxazol-3-yl)benzenesulfonamide;methane;pyrimidin-5-ylboronic acid?
N-(7-bromo-1,2-benzoxazol-3-yl)-5-ethyl-2-methoxybenzenesulfonamide;5-ethyl-2-methoxy-N-(7-pyrimidin-5-yl-1,2-benzoxazol-3-yl)benzenesulfonamide;methane;pyrimidin-5-ylboronic acid has a molecular weight of 977.73 g/mol, XLogP of 7.05, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bromo-1,2-benzoxazol-3-yl)-5-ethyl-2-methoxybenzenesulfonamide;5-ethyl-2-methoxy-N-(7-pyrimidin-5-yl-1,2-benzoxazol-3-yl)benzenesulfonamide;methane;pyrimidin-5-ylboronic acid is sourced from PubChem (CID 160794421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).