(3-aminophenyl)boronic acid;N-[4-[2-(3-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]acetamide;3-(5-bromo-1,3-thiazol-2-yl)aniline;N-[3-(tert-butylsulfamoyl)-4-methylphenyl]acetamide;2,5-dibromo-1,3-thiazole;methane;propan-2-yl 2-[3-[5-[4-acetamido-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]acetate;propan-2-yl carbonochloridate

C83H102BBr3ClN13O15S7 — CID 157262527

IUPAC(3-aminophenyl)boronic acid;N-[4-[2-(3-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]acetamide;3-(5-bromo-1,3-thiazol-2-yl)aniline;N-[3-(tert-butylsulfamoyl)-4-methylphenyl]acetamide;2,5-dibromo-1,3-thiazole;methane;propan-2-yl 2-[3-[5-[4-acetamido-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]acetate;propan-2-yl carbonochloridate
SMILESBrc1cnc(Br)s1.C.CC(=O)Nc1ccc(-c2cnc(-c3cccc(CC(=O)OC(C)C)c3)s2)c(S(=O)(=O)NC(C)(C)C)c1.CC(=O)Nc1ccc(-c2cnc(-c3cccc(N)c3)s2)c(S(=O)(=O)NC(C)(C)C)c1.CC(=O)Nc1ccc(C)c(S(=O)(=O)NC(C)(C)C)c1.CC(C)OC(=O)Cl.Nc1cccc(-c2ncc(Br)s2)c1.Nc1cccc(B(O)O)c1
InChIInChI=1S/C26H31N3O5S2.C21H24N4O3S2.C13H20N2O3S.C9H7BrN2S.C6H8BNO2.C4H7ClO2.C3HBr2NS.CH4/c1-16(2)34-24(31)13-18-8-7-9-19(12-18)25-27-15-22(35-25)21-11-10-20(28-17(3)30)14-23(21)36(32,33)29-26(4,5)6;1-13(26)24-16-8-9-17(19(11-16)30(27,28)25-21(2,3)4)18-12-23-20(29-18)14-6-5-7-15(22)10-14;1-9-6-7-11(14-10(2)16)8-12(9)19(17,18)15-13(3,4)5;10-8-5-12-9(13-8)6-2-1-3-7(11)4-6;8-6-3-1-2-5(4-6)7(9)10;1-3(2)7-4(5)6;4-2-1-6-3(5)7-2;/h7-12,14-16,29H,13H2,1-6H3,(H,28,30);5-12,25H,22H2,1-4H3,(H,24,26);6-8,15H,1-5H3,(H,14,16);1-5H,11H2;1-4,9-10H,8H2;3H,1-2H3;1H;1H4
InChIKeyAXPXABQGZNITBH-UHFFFAOYSA-N
MW2032.25 g/mol
LogP18.31
Rot. Bonds19

About (3-aminophenyl)boronic acid;N-[4-[2-(3-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]acetamide;3-(5-bromo-1,3-thiazol-2-yl)aniline;N-[3-(tert-butylsulfamoyl)-4-methylphenyl]acetamide;2,5-dibromo-1,3-thiazole;methane;propan-2-yl 2-[3-[5-[4-acetamido-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]acetate;propan-2-yl carbonochloridate

(3-aminophenyl)boronic acid;N-[4-[2-(3-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]acetamide;3-(5-bromo-1,3-thiazol-2-yl)aniline;N-[3-(tert-butylsulfamoyl)-4-methylphenyl]acetamide;2,5-dibromo-1,3-thiazole;methane;propan-2-yl 2-[3-[5-[4-acetamido-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]acetate;propan-2-yl carbonochloridate (PubChem CID 157262527) has the molecular formula C83H102BBr3ClN13O15S7 and a molecular weight of 2032.25 g/mol. Its IUPAC name is (3-aminophenyl)boronic acid;N-[4-[2-(3-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]acetamide;3-(5-bromo-1,3-thiazol-2-yl)aniline;N-[3-(tert-butylsulfamoyl)-4-methylphenyl]acetamide;2,5-dibromo-1,3-thiazole;methane;propan-2-yl 2-[3-[5-[4-acetamido-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]acetate;propan-2-yl carbonochloridate.

Molecular Properties

Compound Name(3-aminophenyl)boronic acid;N-[4-[2-(3-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]acetamide;3-(5-bromo-1,3-thiazol-2-yl)aniline;N-[3-(tert-butylsulfamoyl)-4-methylphenyl]acetamide;2,5-dibromo-1,3-thiazole;methane;propan-2-yl 2-[3-[5-[4-acetamido-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]acetate;propan-2-yl carbonochloridate
PubChem CID157262527
Molecular FormulaC83H102BBr3ClN13O15S7
Molecular Weight2032.25 g/mol
Exact Mass2027.30
IUPAC Name(3-aminophenyl)boronic acid;N-[4-[2-(3-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]acetamide;3-(5-bromo-1,3-thiazol-2-yl)aniline;N-[3-(tert-butylsulfamoyl)-4-methylphenyl]acetamide;2,5-dibromo-1,3-thiazole;methane;propan-2-yl 2-[3-[5-[4-acetamido-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]acetate;propan-2-yl carbonochloridate
SMILESBrc1cnc(Br)s1.C.CC(=O)Nc1ccc(-c2cnc(-c3cccc(CC(=O)OC(C)C)c3)s2)c(S(=O)(=O)NC(C)(C)C)c1.CC(=O)Nc1ccc(-c2cnc(-c3cccc(N)c3)s2)c(S(=O)(=O)NC(C)(C)C)c1.CC(=O)Nc1ccc(C)c(S(=O)(=O)NC(C)(C)C)c1.CC(C)OC(=O)Cl.Nc1cccc(-c2ncc(Br)s2)c1.Nc1cccc(B(O)O)c1
InChIInChI=1S/C26H31N3O5S2.C21H24N4O3S2.C13H20N2O3S.C9H7BrN2S.C6H8BNO2.C4H7ClO2.C3HBr2NS.CH4/c1-16(2)34-24(31)13-18-8-7-9-19(12-18)25-27-15-22(35-25)21-11-10-20(28-17(3)30)14-23(21)36(32,33)29-26(4,5)6;1-13(26)24-16-8-9-17(19(11-16)30(27,28)25-21(2,3)4)18-12-23-20(29-18)14-6-5-7-15(22)10-14;1-9-6-7-11(14-10(2)16)8-12(9)19(17,18)15-13(3,4)5;10-8-5-12-9(13-8)6-2-1-3-7(11)4-6;8-6-3-1-2-5(4-6)7(9)10;1-3(2)7-4(5)6;4-2-1-6-3(5)7-2;/h7-12,14-16,29H,13H2,1-6H3,(H,28,30);5-12,25H,22H2,1-4H3,(H,24,26);6-8,15H,1-5H3,(H,14,16);1-5H,11H2;1-4,9-10H,8H2;3H,1-2H3;1H;1H4
InChIKeyAXPXABQGZNITBH-UHFFFAOYSA-N
XLogP18.31
TPSA448.49 Ų
H-Bond Donors11
H-Bond Acceptors26
Rotatable Bonds19
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002032.25
LogP ≤ 518.31
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze (3-aminophenyl)boronic acid;N-[4-[2-(3-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]acetamide;3-(5-bromo-1,3-thiazol-2-yl)aniline;N-[3-(tert-butylsulfamoyl)-4-methylphenyl]acetamide;2,5-dibromo-1,3-thiazole;methane;propan-2-yl 2-[3-[5-[4-acetamido-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]acetate;propan-2-yl carbonochloridate with MolForge

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Related Compounds

N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]acetamide;4-(5-bromo-1,3-thiazol-2-yl)aniline;N-[3-(tert-butylsulfamoyl)-4-methylphenyl]acetamide;methane
CID 158354690
5-amino-2-(2-bromo-1,3-thiazol-5-yl)-N-tert-butylbenzenesulfonamide;propan-2-yl N-[3-(tert-butylsulfamoyl)-4-(2-methyl-1,3-thiazol-5-yl)phenyl]carbamate;propan-2-yl carbonochloridate
CID 159403863
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(phenylmethoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
CID 137411872
N-[3-(tert-butylsulfamoyl)-4-[2-[4-(2-methylpropylamino)phenyl]-1,3-thiazol-5-yl]phenyl]acetamide
CID 164991736
5-amino-N-tert-butyl-2-methylbenzenesulfonamide;methane;propan-2-yl N-[4-[5-[4-amino-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate;propan-2-yl N-[4-(5-bromo-1,3-thiazol-2-yl)-1-bicyclo[2.2.2]octanyl]carbamate
CID 159185248
ethyl N-[4-[2-(4-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]carbamate
CID 137411912
benzyl N-[3-(tert-butylsulfamoyl)-4-[2-[2-methoxy-4-(propan-2-yloxycarbonylamino)phenyl]-1,3-thiazol-5-yl]phenyl]carbamate
CID 137412028
3-benzyl-1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-1-methylurea;3-benzyl-1-[3-(tert-butylsulfamoyl)-4-[2-(4-nitrophenyl)-1,3-thiazol-5-yl]phenyl]-1-methylurea;5-bromo-2-(4-nitrophenyl)-1,3-thiazole;methane
CID 158803821
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[2-(dimethylamino)ethylcarbamoylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
CID 137411819
1-[3-(tert-butylsulfamoyl)-4-methylphenyl]-3-(pyridin-2-ylmethyl)urea;methane;propan-2-yl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;propan-2-yl 4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-2-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 159191200
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[[(2R)-piperidin-2-yl]methoxycarbonylamino]phenyl]-1,3-thiazol-2-yl]phenyl]carbamate
CID 146539257
5-amino-2-(5-bromo-1,3-thiazol-2-yl)-N-tert-butylbenzenesulfonamide
CID 137408595

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)boronic acid;N-[4-[2-(3-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]acetamide;3-(5-bromo-1,3-thiazol-2-yl)aniline;N-[3-(tert-butylsulfamoyl)-4-methylphenyl]acetamide;2,5-dibromo-1,3-thiazole;methane;propan-2-yl 2-[3-[5-[4-acetamido-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]acetate;propan-2-yl carbonochloridate?
The IUPAC name of (3-aminophenyl)boronic acid;N-[4-[2-(3-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]acetamide;3-(5-bromo-1,3-thiazol-2-yl)aniline;N-[3-(tert-butylsulfamoyl)-4-methylphenyl]acetamide;2,5-dibromo-1,3-thiazole;methane;propan-2-yl 2-[3-[5-[4-acetamido-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]acetate;propan-2-yl carbonochloridate (CID 157262527) is (3-aminophenyl)boronic acid;N-[4-[2-(3-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]acetamide;3-(5-bromo-1,3-thiazol-2-yl)aniline;N-[3-(tert-butylsulfamoyl)-4-methylphenyl]acetamide;2,5-dibromo-1,3-thiazole;methane;propan-2-yl 2-[3-[5-[4-acetamido-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]acetate;propan-2-yl carbonochloridate.
What is the SMILES notation for (3-aminophenyl)boronic acid;N-[4-[2-(3-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]acetamide;3-(5-bromo-1,3-thiazol-2-yl)aniline;N-[3-(tert-butylsulfamoyl)-4-methylphenyl]acetamide;2,5-dibromo-1,3-thiazole;methane;propan-2-yl 2-[3-[5-[4-acetamido-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]acetate;propan-2-yl carbonochloridate?
The canonical SMILES for (3-aminophenyl)boronic acid;N-[4-[2-(3-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]acetamide;3-(5-bromo-1,3-thiazol-2-yl)aniline;N-[3-(tert-butylsulfamoyl)-4-methylphenyl]acetamide;2,5-dibromo-1,3-thiazole;methane;propan-2-yl 2-[3-[5-[4-acetamido-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]acetate;propan-2-yl carbonochloridate is Brc1cnc(Br)s1.C.CC(=O)Nc1ccc(-c2cnc(-c3cccc(CC(=O)OC(C)C)c3)s2)c(S(=O)(=O)NC(C)(C)C)c1.CC(=O)Nc1ccc(-c2cnc(-c3cccc(N)c3)s2)c(S(=O)(=O)NC(C)(C)C)c1.CC(=O)Nc1ccc(C)c(S(=O)(=O)NC(C)(C)C)c1.CC(C)OC(=O)Cl.Nc1cccc(-c2ncc(Br)s2)c1.Nc1cccc(B(O)O)c1.
What is the InChIKey of (3-aminophenyl)boronic acid;N-[4-[2-(3-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]acetamide;3-(5-bromo-1,3-thiazol-2-yl)aniline;N-[3-(tert-butylsulfamoyl)-4-methylphenyl]acetamide;2,5-dibromo-1,3-thiazole;methane;propan-2-yl 2-[3-[5-[4-acetamido-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]acetate;propan-2-yl carbonochloridate?
The InChIKey is AXPXABQGZNITBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5S2.C21H24N4O3S2.C13H20N2O3S.C9H7BrN2S.C6H8BNO2.C4H7ClO2.C3HBr2NS.CH4/c1-16(2)34-24(31)13-18-8-7-9-19(12-18)25-27-15-22(35-25)21-11-10-20(28-17(3)30)14-23(21)36(32,33)29-26(4,5)6;1-13(26)24-16-8-9-17(19(11-16)30(27,28)25-21(2,3)4)18-12-23-20(29-18)14-6-5-7-15(22)10-14;1-9-6-7-11(14-10(2)16)8-12(9)19(17,18)15-13(3,4)5;10-8-5-12-9(13-8)6-2-1-3-7(11)4-6;8-6-3-1-2-5(4-6)7(9)10;1-3(2)7-4(5)6;4-2-1-6-3(5)7-2;/h7-12,14-16,29H,13H2,1-6H3,(H,28,30);5-12,25H,22H2,1-4H3,(H,24,26);6-8,15H,1-5H3,(H,14,16);1-5H,11H2;1-4,9-10H,8H2;3H,1-2H3;1H;1H4.
What are the key properties of (3-aminophenyl)boronic acid;N-[4-[2-(3-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]acetamide;3-(5-bromo-1,3-thiazol-2-yl)aniline;N-[3-(tert-butylsulfamoyl)-4-methylphenyl]acetamide;2,5-dibromo-1,3-thiazole;methane;propan-2-yl 2-[3-[5-[4-acetamido-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]acetate;propan-2-yl carbonochloridate?
(3-aminophenyl)boronic acid;N-[4-[2-(3-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]acetamide;3-(5-bromo-1,3-thiazol-2-yl)aniline;N-[3-(tert-butylsulfamoyl)-4-methylphenyl]acetamide;2,5-dibromo-1,3-thiazole;methane;propan-2-yl 2-[3-[5-[4-acetamido-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]acetate;propan-2-yl carbonochloridate has a molecular weight of 2032.25 g/mol, XLogP of 18.31, 19 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)boronic acid;N-[4-[2-(3-aminophenyl)-1,3-thiazol-5-yl]-3-(tert-butylsulfamoyl)phenyl]acetamide;3-(5-bromo-1,3-thiazol-2-yl)aniline;N-[3-(tert-butylsulfamoyl)-4-methylphenyl]acetamide;2,5-dibromo-1,3-thiazole;methane;propan-2-yl 2-[3-[5-[4-acetamido-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]acetate;propan-2-yl carbonochloridate is sourced from PubChem (CID 157262527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).