N-benzhydryl-N-(2-hydroxyethyl)methanesulfonamide;tert-butyl 2-[2-[benzhydryl(methylsulfonyl)amino]ethoxy]acetate;tert-butyl 2-bromoacetate

C44H59BrN2O10S2 — CID 161219196

IUPACN-benzhydryl-N-(2-hydroxyethyl)methanesulfonamide;tert-butyl 2-[2-[benzhydryl(methylsulfonyl)amino]ethoxy]acetate;tert-butyl 2-bromoacetate
SMILESCC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)COCCN(C(c1ccccc1)c1ccccc1)S(C)(=O)=O.CS(=O)(=O)N(CCO)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H29NO5S.C16H19NO3S.C6H11BrO2/c1-22(2,3)28-20(24)17-27-16-15-23(29(4,25)26)21(18-11-7-5-8-12-18)19-13-9-6-10-14-19;1-21(19,20)17(12-13-18)16(14-8-4-2-5-9-14)15-10-6-3-7-11-15;1-6(2,3)9-5(8)4-7/h5-14,21H,15-17H2,1-4H3;2-11,16,18H,12-13H2,1H3;4H2,1-3H3
InChIKeyUXGVEMUWQWCYCN-UHFFFAOYSA-N
MW920.00 g/mol
LogP7.15
Rot. Bonds16

About N-benzhydryl-N-(2-hydroxyethyl)methanesulfonamide;tert-butyl 2-[2-[benzhydryl(methylsulfonyl)amino]ethoxy]acetate;tert-butyl 2-bromoacetate

N-benzhydryl-N-(2-hydroxyethyl)methanesulfonamide;tert-butyl 2-[2-[benzhydryl(methylsulfonyl)amino]ethoxy]acetate;tert-butyl 2-bromoacetate (PubChem CID 161219196) has the molecular formula C44H59BrN2O10S2 and a molecular weight of 920.00 g/mol. Its IUPAC name is N-benzhydryl-N-(2-hydroxyethyl)methanesulfonamide;tert-butyl 2-[2-[benzhydryl(methylsulfonyl)amino]ethoxy]acetate;tert-butyl 2-bromoacetate.

Molecular Properties

Compound NameN-benzhydryl-N-(2-hydroxyethyl)methanesulfonamide;tert-butyl 2-[2-[benzhydryl(methylsulfonyl)amino]ethoxy]acetate;tert-butyl 2-bromoacetate
PubChem CID161219196
Molecular FormulaC44H59BrN2O10S2
Molecular Weight920.00 g/mol
Exact Mass918.28
IUPAC NameN-benzhydryl-N-(2-hydroxyethyl)methanesulfonamide;tert-butyl 2-[2-[benzhydryl(methylsulfonyl)amino]ethoxy]acetate;tert-butyl 2-bromoacetate
SMILESCC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)COCCN(C(c1ccccc1)c1ccccc1)S(C)(=O)=O.CS(=O)(=O)N(CCO)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H29NO5S.C16H19NO3S.C6H11BrO2/c1-22(2,3)28-20(24)17-27-16-15-23(29(4,25)26)21(18-11-7-5-8-12-18)19-13-9-6-10-14-19;1-21(19,20)17(12-13-18)16(14-8-4-2-5-9-14)15-10-6-3-7-11-15;1-6(2,3)9-5(8)4-7/h5-14,21H,15-17H2,1-4H3;2-11,16,18H,12-13H2,1H3;4H2,1-3H3
InChIKeyUXGVEMUWQWCYCN-UHFFFAOYSA-N
XLogP7.15
TPSA156.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.00
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-benzhydryl-N-(2-hydroxyethyl)methanesulfonamide;tert-butyl 2-[2-[benzhydryl(methylsulfonyl)amino]ethoxy]acetate;tert-butyl 2-bromoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
tert-butyl 2-[2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetate
CID 90794385
tert-butyl 2-[2-[2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]ethoxy]ethoxy]acetate
CID 153375811
tert-butyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-propan-2-ylamino]ethoxy]acetate
CID 91307131
tert-butyl 2-(4-phenylmethoxybutoxy)acetate
CID 176906340
tert-butyl 2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 129012181
tert-butyl 2-[2-[2-[2-[2-[2-[3,5-bis[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 86607046
tert-butyl 2-[3-(2-bromophenyl)propoxy]acetate
CID 118947551
benzene;tert-butyl 2-ethoxyacetate
CID 174357524
tert-butyl 2-[2-(2-hydroxyethoxy)phenoxy]acetate
CID 142585494
tert-butyl (3S)-4-oxo-3-phenylbutanoate
CID 165121865
tert-butyl 2-[[6-[2-hydroxyethyl(methyl)amino]-2-pyridinyl]oxy]acetate
CID 156635722

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-N-(2-hydroxyethyl)methanesulfonamide;tert-butyl 2-[2-[benzhydryl(methylsulfonyl)amino]ethoxy]acetate;tert-butyl 2-bromoacetate?
The IUPAC name of N-benzhydryl-N-(2-hydroxyethyl)methanesulfonamide;tert-butyl 2-[2-[benzhydryl(methylsulfonyl)amino]ethoxy]acetate;tert-butyl 2-bromoacetate (CID 161219196) is N-benzhydryl-N-(2-hydroxyethyl)methanesulfonamide;tert-butyl 2-[2-[benzhydryl(methylsulfonyl)amino]ethoxy]acetate;tert-butyl 2-bromoacetate.
What is the SMILES notation for N-benzhydryl-N-(2-hydroxyethyl)methanesulfonamide;tert-butyl 2-[2-[benzhydryl(methylsulfonyl)amino]ethoxy]acetate;tert-butyl 2-bromoacetate?
The canonical SMILES for N-benzhydryl-N-(2-hydroxyethyl)methanesulfonamide;tert-butyl 2-[2-[benzhydryl(methylsulfonyl)amino]ethoxy]acetate;tert-butyl 2-bromoacetate is CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)COCCN(C(c1ccccc1)c1ccccc1)S(C)(=O)=O.CS(=O)(=O)N(CCO)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-N-(2-hydroxyethyl)methanesulfonamide;tert-butyl 2-[2-[benzhydryl(methylsulfonyl)amino]ethoxy]acetate;tert-butyl 2-bromoacetate?
The InChIKey is UXGVEMUWQWCYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5S.C16H19NO3S.C6H11BrO2/c1-22(2,3)28-20(24)17-27-16-15-23(29(4,25)26)21(18-11-7-5-8-12-18)19-13-9-6-10-14-19;1-21(19,20)17(12-13-18)16(14-8-4-2-5-9-14)15-10-6-3-7-11-15;1-6(2,3)9-5(8)4-7/h5-14,21H,15-17H2,1-4H3;2-11,16,18H,12-13H2,1H3;4H2,1-3H3.
What are the key properties of N-benzhydryl-N-(2-hydroxyethyl)methanesulfonamide;tert-butyl 2-[2-[benzhydryl(methylsulfonyl)amino]ethoxy]acetate;tert-butyl 2-bromoacetate?
N-benzhydryl-N-(2-hydroxyethyl)methanesulfonamide;tert-butyl 2-[2-[benzhydryl(methylsulfonyl)amino]ethoxy]acetate;tert-butyl 2-bromoacetate has a molecular weight of 920.00 g/mol, XLogP of 7.15, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-N-(2-hydroxyethyl)methanesulfonamide;tert-butyl 2-[2-[benzhydryl(methylsulfonyl)amino]ethoxy]acetate;tert-butyl 2-bromoacetate is sourced from PubChem (CID 161219196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).