N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-methyl-4-morpholin-4-ylsulfonylphenoxy)acetamide

C21H25BrN2O5S — CID 28555474

IUPACN-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-methyl-4-morpholin-4-ylsulfonylphenoxy)acetamide
SMILESCc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N[C@@H](C)c1cccc(Br)c1
InChIInChI=1S/C21H25BrN2O5S/c1-15-12-19(30(26,27)24-8-10-28-11-9-24)6-7-20(15)29-14-21(25)23-16(2)17-4-3-5-18(22)13-17/h3-7,12-13,16H,8-11,14H2,1-2H3,(H,23,25)/t16-/m0/s1
InChIKeyXLHNBRMCWSLZHC-INIZCTEOSA-N
MW497.41 g/mol
LogP3.03
Rot. Bonds7

About N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-methyl-4-morpholin-4-ylsulfonylphenoxy)acetamide

N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-methyl-4-morpholin-4-ylsulfonylphenoxy)acetamide (PubChem CID 28555474) has the molecular formula C21H25BrN2O5S and a molecular weight of 497.41 g/mol. Its IUPAC name is N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-methyl-4-morpholin-4-ylsulfonylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-methyl-4-morpholin-4-ylsulfonylphenoxy)acetamide
PubChem CID28555474
Molecular FormulaC21H25BrN2O5S
Molecular Weight497.41 g/mol
Exact Mass496.07
IUPAC NameN-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-methyl-4-morpholin-4-ylsulfonylphenoxy)acetamide
SMILESCc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N[C@@H](C)c1cccc(Br)c1
InChIInChI=1S/C21H25BrN2O5S/c1-15-12-19(30(26,27)24-8-10-28-11-9-24)6-7-20(15)29-14-21(25)23-16(2)17-4-3-5-18(22)13-17/h3-7,12-13,16H,8-11,14H2,1-2H3,(H,23,25)/t16-/m0/s1
InChIKeyXLHNBRMCWSLZHC-INIZCTEOSA-N
XLogP3.03
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(3-bromophenyl)ethyl]-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 28555099
N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 28555994
N-[1-(3-bromophenyl)ethyl]-2-[4-(dimethylsulfamoyl)-2-methylphenoxy]acetamide
CID 43873669
N-[1-(3-bromophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 43873920
N-methyl-2-(2-methyl-4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 6462750
N-[1-(3,4-dimethylphenyl)ethyl]-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 55397390
N-[(1R)-1-(3-bromophenyl)ethyl]-2-[2-methyl-4-[(4-methylphenyl)sulfamoyl]phenoxy]acetamide
CID 28554860
2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-N-[1-(4-chlorophenyl)ethyl]acetamide
CID 43873731
2-[4-(benzylsulfamoyl)-2-methylphenoxy]-N-[(1S)-1-(3-bromophenyl)ethyl]acetamide
CID 28555179
2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 30402252
N-cyclopropyl-2-(2-methyl-4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 6462487
N-(2,2-dimethylpropyl)-2-(2-methyl-4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 100796537

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-methyl-4-morpholin-4-ylsulfonylphenoxy)acetamide?
The IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-methyl-4-morpholin-4-ylsulfonylphenoxy)acetamide (CID 28555474) is N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-methyl-4-morpholin-4-ylsulfonylphenoxy)acetamide.
What is the SMILES notation for N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-methyl-4-morpholin-4-ylsulfonylphenoxy)acetamide?
The canonical SMILES for N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-methyl-4-morpholin-4-ylsulfonylphenoxy)acetamide is Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)N[C@@H](C)c1cccc(Br)c1.
What is the InChIKey of N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-methyl-4-morpholin-4-ylsulfonylphenoxy)acetamide?
The InChIKey is XLHNBRMCWSLZHC-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25BrN2O5S/c1-15-12-19(30(26,27)24-8-10-28-11-9-24)6-7-20(15)29-14-21(25)23-16(2)17-4-3-5-18(22)13-17/h3-7,12-13,16H,8-11,14H2,1-2H3,(H,23,25)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-methyl-4-morpholin-4-ylsulfonylphenoxy)acetamide?
N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-methyl-4-morpholin-4-ylsulfonylphenoxy)acetamide has a molecular weight of 497.41 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2-methyl-4-morpholin-4-ylsulfonylphenoxy)acetamide is sourced from PubChem (CID 28555474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).