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

C35H48BrClN6O8S4 — CID 159403863

IUPAC5-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
SMILESCC(C)(C)NS(=O)(=O)c1cc(N)ccc1-c1cnc(Br)s1.CC(C)OC(=O)Cl.Cc1ncc(-c2ccc(NC(=O)OC(C)C)cc2S(=O)(=O)NC(C)(C)C)s1
InChIInChI=1S/C18H25N3O4S2.C13H16BrN3O2S2.C4H7ClO2/c1-11(2)25-17(22)20-13-7-8-14(15-10-19-12(3)26-15)16(9-13)27(23,24)21-18(4,5)6;1-13(2,3)17-21(18,19)11-6-8(15)4-5-9(11)10-7-16-12(14)20-10;1-3(2)7-4(5)6/h7-11,21H,1-6H3,(H,20,22);4-7,17H,15H2,1-3H3;3H,1-2H3
InChIKeyLNRWNRIWQZACCB-UHFFFAOYSA-N
MW924.43 g/mol
LogP9.15
Rot. Bonds9

About 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

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 (PubChem CID 159403863) has the molecular formula C35H48BrClN6O8S4 and a molecular weight of 924.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID159403863
Molecular FormulaC35H48BrClN6O8S4
Molecular Weight924.43 g/mol
Exact Mass922.13
IUPAC Name5-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
SMILESCC(C)(C)NS(=O)(=O)c1cc(N)ccc1-c1cnc(Br)s1.CC(C)OC(=O)Cl.Cc1ncc(-c2ccc(NC(=O)OC(C)C)cc2S(=O)(=O)NC(C)(C)C)s1
InChIInChI=1S/C18H25N3O4S2.C13H16BrN3O2S2.C4H7ClO2/c1-11(2)25-17(22)20-13-7-8-14(15-10-19-12(3)26-15)16(9-13)27(23,24)21-18(4,5)6;1-13(2,3)17-21(18,19)11-6-8(15)4-5-9(11)10-7-16-12(14)20-10;1-3(2)7-4(5)6/h7-11,21H,1-6H3,(H,20,22);4-7,17H,15H2,1-3H3;3H,1-2H3
InChIKeyLNRWNRIWQZACCB-UHFFFAOYSA-N
XLogP9.15
TPSA208.77 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.43
LogP ≤ 59.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)NS(=O)(=O)c1cc(N)ccc1-c1cnc(Br)s1.CC(C)OC(=O)Cl.Cc1ncc(-c2ccc(NC(=O)OC(C)C)cc2S(=O)(=O)NC(C)(C)C)s1.
What is the InChIKey of 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?
The InChIKey is LNRWNRIWQZACCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S2.C13H16BrN3O2S2.C4H7ClO2/c1-11(2)25-17(22)20-13-7-8-14(15-10-19-12(3)26-15)16(9-13)27(23,24)21-18(4,5)6;1-13(2,3)17-21(18,19)11-6-8(15)4-5-9(11)10-7-16-12(14)20-10;1-3(2)7-4(5)6/h7-11,21H,1-6H3,(H,20,22);4-7,17H,15H2,1-3H3;3H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 924.43 g/mol, XLogP of 9.15, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159403863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).