N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide

C26H29BrN2O5S — CID 94861154

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@@H](C)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C26H29BrN2O5S/c1-19(21-9-11-22(27)12-10-21)28-26(30)18-29(16-15-20-7-5-4-6-8-20)35(31,32)23-13-14-24(33-2)25(17-23)34-3/h4-14,17,19H,15-16,18H2,1-3H3,(H,28,30)/t19-/m0/s1
InChIKeyXJTDERTZZLGZSN-IBGZPJMESA-N
MW561.50 g/mol
LogP4.58
Rot. Bonds11

About N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide

N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide (PubChem CID 94861154) has the molecular formula C26H29BrN2O5S and a molecular weight of 561.50 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
PubChem CID94861154
Molecular FormulaC26H29BrN2O5S
Molecular Weight561.50 g/mol
Exact Mass560.10
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@@H](C)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C26H29BrN2O5S/c1-19(21-9-11-22(27)12-10-21)28-26(30)18-29(16-15-20-7-5-4-6-8-20)35(31,32)23-13-14-24(33-2)25(17-23)34-3/h4-14,17,19H,15-16,18H2,1-3H3,(H,28,30)/t19-/m0/s1
InChIKeyXJTDERTZZLGZSN-IBGZPJMESA-N
XLogP4.58
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.50
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 94861126
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 28547602
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide
CID 94861131
2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[1-(4-chlorophenyl)ethyl]acetamide
CID 43872467
2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43906254
2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 43872486
N-[1-(3-bromophenyl)ethyl]-2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 43871726
N-[(1S)-1-(3-bromophenyl)ethyl]-2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 94861136
2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 28543745
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 28544127
2-[benzenesulfonyl(2-phenylethyl)amino]-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 43871620
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 28544211

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide (CID 94861154) is N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide is COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@@H](C)c2ccc(Br)cc2)cc1OC.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide?
The InChIKey is XJTDERTZZLGZSN-IBGZPJMESA-N. The full InChI is InChI=1S/C26H29BrN2O5S/c1-19(21-9-11-22(27)12-10-21)28-26(30)18-29(16-15-20-7-5-4-6-8-20)35(31,32)23-13-14-24(33-2)25(17-23)34-3/h4-14,17,19H,15-16,18H2,1-3H3,(H,28,30)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide?
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide has a molecular weight of 561.50 g/mol, XLogP of 4.58, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide is sourced from PubChem (CID 94861154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).