5-bromo-2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethylbenzenesulfonamide;propan-2-yl carbamate

C21H30BrN3O4S2 — CID 155693603

IUPAC5-bromo-2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethylbenzenesulfonamide;propan-2-yl carbamate
SMILESCC(C)OC(N)=O.CCNS(=O)(=O)c1cc(Br)ccc1-c1cnc(C2CCCCC2)s1
InChIInChI=1S/C17H21BrN2O2S2.C4H9NO2/c1-2-20-24(21,22)16-10-13(18)8-9-14(16)15-11-19-17(23-15)12-6-4-3-5-7-12;1-3(2)7-4(5)6/h8-12,20H,2-7H2,1H3;3H,1-2H3,(H2,5,6)
InChIKeyBMKDRWAGEBUQMH-UHFFFAOYSA-N
MW532.53 g/mol
LogP5.41
Rot. Bonds6

About 5-bromo-2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethylbenzenesulfonamide;propan-2-yl carbamate

5-bromo-2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethylbenzenesulfonamide;propan-2-yl carbamate (PubChem CID 155693603) has the molecular formula C21H30BrN3O4S2 and a molecular weight of 532.53 g/mol. Its IUPAC name is 5-bromo-2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethylbenzenesulfonamide;propan-2-yl carbamate.

Molecular Properties

Compound Name5-bromo-2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethylbenzenesulfonamide;propan-2-yl carbamate
PubChem CID155693603
Molecular FormulaC21H30BrN3O4S2
Molecular Weight532.53 g/mol
Exact Mass531.09
IUPAC Name5-bromo-2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethylbenzenesulfonamide;propan-2-yl carbamate
SMILESCC(C)OC(N)=O.CCNS(=O)(=O)c1cc(Br)ccc1-c1cnc(C2CCCCC2)s1
InChIInChI=1S/C17H21BrN2O2S2.C4H9NO2/c1-2-20-24(21,22)16-10-13(18)8-9-14(16)15-11-19-17(23-15)12-6-4-3-5-7-12;1-3(2)7-4(5)6/h8-12,20H,2-7H2,1H3;3H,1-2H3,(H2,5,6)
InChIKeyBMKDRWAGEBUQMH-UHFFFAOYSA-N
XLogP5.41
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.53
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethylbenzenesulfonamide
CID 155115482
propan-2-yl N-[4-[5-[4-carbamoyl-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155100692
2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethyl-5-(hydroxymethyl)benzenesulfinamide;propan-2-yl carbamate
CID 155693517
5-methylpyridazin-3-amine;propan-2-yl N-[4-[5-[4-bromo-2-(ethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[(5-methylpyridazin-3-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 158006819
4-(2-cyclohexyl-1,3-thiazol-5-yl)-N-methyl-3-pyrrolidin-1-ylsulfonylaniline;propan-2-yl carbamate
CID 155693657
2-[3-(ethylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]acetic acid
CID 155100768
[4-[5-(4-bromo-2-propan-2-ylsulfonylphenyl)-1,3-thiazol-2-yl]cyclohexyl] carbamate
CID 168724964
2-(2-cyclohexyl-1,3-thiazol-5-yl)aniline;ethane;propan-2-yl carbamate
CID 155693682
2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethyl-5-[(2-oxo-1H-pyrimidin-6-yl)amino]benzenesulfonamide
CID 155693552
propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-(1,3-oxazol-2-ylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155115313
propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[(5-propan-2-ylpyrazin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155100702
propan-2-yl N-[4-[5-[2-(ethylsulfamoyl)-4-[(5-methyl-1H-imidazol-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
CID 155100754

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethylbenzenesulfonamide;propan-2-yl carbamate?
The IUPAC name of 5-bromo-2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethylbenzenesulfonamide;propan-2-yl carbamate (CID 155693603) is 5-bromo-2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethylbenzenesulfonamide;propan-2-yl carbamate.
What is the SMILES notation for 5-bromo-2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethylbenzenesulfonamide;propan-2-yl carbamate?
The canonical SMILES for 5-bromo-2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethylbenzenesulfonamide;propan-2-yl carbamate is CC(C)OC(N)=O.CCNS(=O)(=O)c1cc(Br)ccc1-c1cnc(C2CCCCC2)s1.
What is the InChIKey of 5-bromo-2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethylbenzenesulfonamide;propan-2-yl carbamate?
The InChIKey is BMKDRWAGEBUQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O2S2.C4H9NO2/c1-2-20-24(21,22)16-10-13(18)8-9-14(16)15-11-19-17(23-15)12-6-4-3-5-7-12;1-3(2)7-4(5)6/h8-12,20H,2-7H2,1H3;3H,1-2H3,(H2,5,6).
What are the key properties of 5-bromo-2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethylbenzenesulfonamide;propan-2-yl carbamate?
5-bromo-2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethylbenzenesulfonamide;propan-2-yl carbamate has a molecular weight of 532.53 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethylbenzenesulfonamide;propan-2-yl carbamate is sourced from PubChem (CID 155693603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).