N-benzyl-N-(2-hydroxyethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide;tert-butyl 2-[2-[benzyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate;tert-butyl 2-bromoacetate

C48H67BrN2O12S2 — CID 159188297

IUPACN-benzyl-N-(2-hydroxyethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide;tert-butyl 2-[2-[benzyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate;tert-butyl 2-bromoacetate
SMILESCC(C)(C)OC(=O)CBr.COc1cc(C)c(S(=O)(=O)N(CCO)Cc2ccccc2)c(C)c1.COc1cc(C)c(S(=O)(=O)N(CCOCC(=O)OC(C)(C)C)Cc2ccccc2)c(C)c1
InChIInChI=1S/C24H33NO6S.C18H23NO4S.C6H11BrO2/c1-18-14-21(29-6)15-19(2)23(18)32(27,28)25(16-20-10-8-7-9-11-20)12-13-30-17-22(26)31-24(3,4)5;1-14-11-17(23-3)12-15(2)18(14)24(21,22)19(9-10-20)13-16-7-5-4-6-8-16;1-6(2,3)9-5(8)4-7/h7-11,14-15H,12-13,16-17H2,1-6H3;4-8,11-12,20H,9-10,13H2,1-3H3;4H2,1-3H3
InChIKeyKNTNWCXEYRDDDJ-UHFFFAOYSA-N
MW1008.10 g/mol
LogP8.08
Rot. Bonds18

About N-benzyl-N-(2-hydroxyethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide;tert-butyl 2-[2-[benzyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate;tert-butyl 2-bromoacetate

N-benzyl-N-(2-hydroxyethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide;tert-butyl 2-[2-[benzyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate;tert-butyl 2-bromoacetate (PubChem CID 159188297) has the molecular formula C48H67BrN2O12S2 and a molecular weight of 1008.10 g/mol. Its IUPAC name is N-benzyl-N-(2-hydroxyethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide;tert-butyl 2-[2-[benzyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate;tert-butyl 2-bromoacetate.

Molecular Properties

Compound NameN-benzyl-N-(2-hydroxyethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide;tert-butyl 2-[2-[benzyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate;tert-butyl 2-bromoacetate
PubChem CID159188297
Molecular FormulaC48H67BrN2O12S2
Molecular Weight1008.10 g/mol
Exact Mass1006.33
IUPAC NameN-benzyl-N-(2-hydroxyethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide;tert-butyl 2-[2-[benzyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate;tert-butyl 2-bromoacetate
SMILESCC(C)(C)OC(=O)CBr.COc1cc(C)c(S(=O)(=O)N(CCO)Cc2ccccc2)c(C)c1.COc1cc(C)c(S(=O)(=O)N(CCOCC(=O)OC(C)(C)C)Cc2ccccc2)c(C)c1
InChIInChI=1S/C24H33NO6S.C18H23NO4S.C6H11BrO2/c1-18-14-21(29-6)15-19(2)23(18)32(27,28)25(16-20-10-8-7-9-11-20)12-13-30-17-22(26)31-24(3,4)5;1-14-11-17(23-3)12-15(2)18(14)24(21,22)19(9-10-20)13-16-7-5-4-6-8-16;1-6(2,3)9-5(8)4-7/h7-11,14-15H,12-13,16-17H2,1-6H3;4-8,11-12,20H,9-10,13H2,1-3H3;4H2,1-3H3
InChIKeyKNTNWCXEYRDDDJ-UHFFFAOYSA-N
XLogP8.08
TPSA175.28 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001008.10
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-benzyl-N-(2-hydroxyethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide;tert-butyl 2-[2-[benzyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate;tert-butyl 2-bromoacetate with MolForge

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Related Compounds

tert-butyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-propan-2-ylamino]ethoxy]acetate
CID 91307131
tert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate
CID 59820154
N-benzhydryl-N-(2-hydroxyethyl)methanesulfonamide;tert-butyl 2-[2-[benzhydryl(methylsulfonyl)amino]ethoxy]acetate;tert-butyl 2-bromoacetate
CID 161219196
N-[2-(dimethylamino)ethyl]-N-[2-(2-hydroxyethoxy)ethyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;ethane
CID 143534378
2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]acetic acid
CID 154080670
N-benzyl-4-methoxy-2,6-dimethyl-N-[2-[2-oxo-2-[1-phenyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide
CID 68906174
N-benzyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 668951
tert-butyl N-benzyl-N-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamate
CID 10047714
tert-butyl 2-[2-[2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]ethoxy]ethoxy]acetate
CID 153375811
N-ethyl-N-(3-hydroxypropyl)-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 115755468
2-[2-[(4-bromo-2,6-dimethylphenyl)sulfonyl-ethylamino]ethoxy]acetic acid
CID 147385198
N-benzyl-N-(2-hydroxyethyl)methanesulfonamide
CID 3329134

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-hydroxyethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide;tert-butyl 2-[2-[benzyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate;tert-butyl 2-bromoacetate?
The IUPAC name of N-benzyl-N-(2-hydroxyethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide;tert-butyl 2-[2-[benzyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate;tert-butyl 2-bromoacetate (CID 159188297) is N-benzyl-N-(2-hydroxyethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide;tert-butyl 2-[2-[benzyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate;tert-butyl 2-bromoacetate.
What is the SMILES notation for N-benzyl-N-(2-hydroxyethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide;tert-butyl 2-[2-[benzyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate;tert-butyl 2-bromoacetate?
The canonical SMILES for N-benzyl-N-(2-hydroxyethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide;tert-butyl 2-[2-[benzyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate;tert-butyl 2-bromoacetate is CC(C)(C)OC(=O)CBr.COc1cc(C)c(S(=O)(=O)N(CCO)Cc2ccccc2)c(C)c1.COc1cc(C)c(S(=O)(=O)N(CCOCC(=O)OC(C)(C)C)Cc2ccccc2)c(C)c1.
What is the InChIKey of N-benzyl-N-(2-hydroxyethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide;tert-butyl 2-[2-[benzyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate;tert-butyl 2-bromoacetate?
The InChIKey is KNTNWCXEYRDDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO6S.C18H23NO4S.C6H11BrO2/c1-18-14-21(29-6)15-19(2)23(18)32(27,28)25(16-20-10-8-7-9-11-20)12-13-30-17-22(26)31-24(3,4)5;1-14-11-17(23-3)12-15(2)18(14)24(21,22)19(9-10-20)13-16-7-5-4-6-8-16;1-6(2,3)9-5(8)4-7/h7-11,14-15H,12-13,16-17H2,1-6H3;4-8,11-12,20H,9-10,13H2,1-3H3;4H2,1-3H3.
What are the key properties of N-benzyl-N-(2-hydroxyethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide;tert-butyl 2-[2-[benzyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate;tert-butyl 2-bromoacetate?
N-benzyl-N-(2-hydroxyethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide;tert-butyl 2-[2-[benzyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate;tert-butyl 2-bromoacetate has a molecular weight of 1008.10 g/mol, XLogP of 8.08, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-hydroxyethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide;tert-butyl 2-[2-[benzyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate;tert-butyl 2-bromoacetate is sourced from PubChem (CID 159188297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).