methyl 4-(bromomethyl)benzoate;methyl 4-[[methylsulfonyl-(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoate;N-(2-propan-2-yl-1,3-benzothiazol-6-yl)methanesulfonamide

C40H45BrN4O8S4 — CID 161227592

IUPACmethyl 4-(bromomethyl)benzoate;methyl 4-[[methylsulfonyl-(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoate;N-(2-propan-2-yl-1,3-benzothiazol-6-yl)methanesulfonamide
SMILESCC(C)c1nc2ccc(NS(C)(=O)=O)cc2s1.COC(=O)c1ccc(CBr)cc1.COC(=O)c1ccc(CN(c2ccc3nc(C(C)C)sc3c2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H22N2O4S2.C11H14N2O2S2.C9H9BrO2/c1-13(2)19-21-17-10-9-16(11-18(17)27-19)22(28(4,24)25)12-14-5-7-15(8-6-14)20(23)26-3;1-7(2)11-12-9-5-4-8(6-10(9)16-11)13-17(3,14)15;1-12-9(11)8-4-2-7(6-10)3-5-8/h5-11,13H,12H2,1-4H3;4-7,13H,1-3H3;2-5H,6H2,1H3
InChIKeyUYICYSGHHQYGPM-UHFFFAOYSA-N
MW917.99 g/mol
LogP9.33
Rot. Bonds11

About methyl 4-(bromomethyl)benzoate;methyl 4-[[methylsulfonyl-(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoate;N-(2-propan-2-yl-1,3-benzothiazol-6-yl)methanesulfonamide

methyl 4-(bromomethyl)benzoate;methyl 4-[[methylsulfonyl-(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoate;N-(2-propan-2-yl-1,3-benzothiazol-6-yl)methanesulfonamide (PubChem CID 161227592) has the molecular formula C40H45BrN4O8S4 and a molecular weight of 917.99 g/mol. Its IUPAC name is methyl 4-(bromomethyl)benzoate;methyl 4-[[methylsulfonyl-(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoate;N-(2-propan-2-yl-1,3-benzothiazol-6-yl)methanesulfonamide.

Molecular Properties

Compound Namemethyl 4-(bromomethyl)benzoate;methyl 4-[[methylsulfonyl-(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoate;N-(2-propan-2-yl-1,3-benzothiazol-6-yl)methanesulfonamide
PubChem CID161227592
Molecular FormulaC40H45BrN4O8S4
Molecular Weight917.99 g/mol
Exact Mass916.13
IUPAC Namemethyl 4-(bromomethyl)benzoate;methyl 4-[[methylsulfonyl-(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoate;N-(2-propan-2-yl-1,3-benzothiazol-6-yl)methanesulfonamide
SMILESCC(C)c1nc2ccc(NS(C)(=O)=O)cc2s1.COC(=O)c1ccc(CBr)cc1.COC(=O)c1ccc(CN(c2ccc3nc(C(C)C)sc3c2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H22N2O4S2.C11H14N2O2S2.C9H9BrO2/c1-13(2)19-21-17-10-9-16(11-18(17)27-19)22(28(4,24)25)12-14-5-7-15(8-6-14)20(23)26-3;1-7(2)11-12-9-5-4-8(6-10(9)16-11)13-17(3,14)15;1-12-9(11)8-4-2-7(6-10)3-5-8/h5-11,13H,12H2,1-4H3;4-7,13H,1-3H3;2-5H,6H2,1H3
InChIKeyUYICYSGHHQYGPM-UHFFFAOYSA-N
XLogP9.33
TPSA161.93 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.99
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 4-(bromomethyl)benzoate;methyl 4-[[methylsulfonyl-(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoate;N-(2-propan-2-yl-1,3-benzothiazol-6-yl)methanesulfonamide with MolForge

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Related Compounds

4-[[4-(methanesulfonamido)phenyl]methyl-methylsulfonylamino]benzoic acid
CID 150134093
methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 3-fluoro-4-[(4-methyl-N-methylsulfonylanilino)methyl]benzoate;N-(4-methylphenyl)methanesulfonamide
CID 162161776
methyl 4-[[(1-ethylindazol-6-yl)-methylsulfonylamino]methyl]benzoate
CID 126541179
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-(1-propan-2-ylindazol-6-yl)methanesulfonamide;methyl 4-[[methylsulfonyl-(1-propan-2-ylindazol-6-yl)amino]methyl]benzoate
CID 161475048
methyl 2-(bromomethyl)pyrimidine-5-carboxylate;methyl 2-[(N-methylsulfonylanilino)methyl]pyrimidine-5-carboxylate;N-phenylmethanesulfonamide
CID 158638053
methyl 4-(bromomethyl)benzoate;methyl 4-[(dimethylamino)methyl]benzoate
CID 70071463
methyl 4-[methylsulfonyl-[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]benzoate
CID 56539379
2-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]sulfanyl]-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 71843206
3-fluoro-4-[[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoic acid
CID 134584568
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)benzamide
CID 100552032
methyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate
CID 54485631
dimethyl (E)-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]but-2-enedioate
CID 168568132

Frequently Asked Questions

What is the IUPAC name of methyl 4-(bromomethyl)benzoate;methyl 4-[[methylsulfonyl-(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoate;N-(2-propan-2-yl-1,3-benzothiazol-6-yl)methanesulfonamide?
The IUPAC name of methyl 4-(bromomethyl)benzoate;methyl 4-[[methylsulfonyl-(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoate;N-(2-propan-2-yl-1,3-benzothiazol-6-yl)methanesulfonamide (CID 161227592) is methyl 4-(bromomethyl)benzoate;methyl 4-[[methylsulfonyl-(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoate;N-(2-propan-2-yl-1,3-benzothiazol-6-yl)methanesulfonamide.
What is the SMILES notation for methyl 4-(bromomethyl)benzoate;methyl 4-[[methylsulfonyl-(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoate;N-(2-propan-2-yl-1,3-benzothiazol-6-yl)methanesulfonamide?
The canonical SMILES for methyl 4-(bromomethyl)benzoate;methyl 4-[[methylsulfonyl-(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoate;N-(2-propan-2-yl-1,3-benzothiazol-6-yl)methanesulfonamide is CC(C)c1nc2ccc(NS(C)(=O)=O)cc2s1.COC(=O)c1ccc(CBr)cc1.COC(=O)c1ccc(CN(c2ccc3nc(C(C)C)sc3c2)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-(bromomethyl)benzoate;methyl 4-[[methylsulfonyl-(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoate;N-(2-propan-2-yl-1,3-benzothiazol-6-yl)methanesulfonamide?
The InChIKey is UYICYSGHHQYGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S2.C11H14N2O2S2.C9H9BrO2/c1-13(2)19-21-17-10-9-16(11-18(17)27-19)22(28(4,24)25)12-14-5-7-15(8-6-14)20(23)26-3;1-7(2)11-12-9-5-4-8(6-10(9)16-11)13-17(3,14)15;1-12-9(11)8-4-2-7(6-10)3-5-8/h5-11,13H,12H2,1-4H3;4-7,13H,1-3H3;2-5H,6H2,1H3.
What are the key properties of methyl 4-(bromomethyl)benzoate;methyl 4-[[methylsulfonyl-(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoate;N-(2-propan-2-yl-1,3-benzothiazol-6-yl)methanesulfonamide?
methyl 4-(bromomethyl)benzoate;methyl 4-[[methylsulfonyl-(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoate;N-(2-propan-2-yl-1,3-benzothiazol-6-yl)methanesulfonamide has a molecular weight of 917.99 g/mol, XLogP of 9.33, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(bromomethyl)benzoate;methyl 4-[[methylsulfonyl-(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]benzoate;N-(2-propan-2-yl-1,3-benzothiazol-6-yl)methanesulfonamide is sourced from PubChem (CID 161227592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).