N-[1-(3-bromophenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide

C25H27BrN2O4S — CID 43889186

IUPACN-[1-(3-bromophenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCCOc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NC(C)c2cccc(Br)c2)cc1
InChIInChI=1S/C25H27BrN2O4S/c1-3-32-22-12-14-23(15-13-22)33(30,31)28-24(16-19-8-5-4-6-9-19)25(29)27-18(2)20-10-7-11-21(26)17-20/h4-15,17-18,24,28H,3,16H2,1-2H3,(H,27,29)
InChIKeyYKEKLGXLCUYJKE-UHFFFAOYSA-N
MW531.47 g/mol
LogP4.61
Rot. Bonds10

About N-[1-(3-bromophenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide

N-[1-(3-bromophenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 43889186) has the molecular formula C25H27BrN2O4S and a molecular weight of 531.47 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID43889186
Molecular FormulaC25H27BrN2O4S
Molecular Weight531.47 g/mol
Exact Mass530.09
IUPAC NameN-[1-(3-bromophenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCCOc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NC(C)c2cccc(Br)c2)cc1
InChIInChI=1S/C25H27BrN2O4S/c1-3-32-22-12-14-23(15-13-22)33(30,31)28-24(16-19-8-5-4-6-9-19)25(29)27-18(2)20-10-7-11-21(26)17-20/h4-15,17-18,24,28H,3,16H2,1-2H3,(H,27,29)
InChIKeyYKEKLGXLCUYJKE-UHFFFAOYSA-N
XLogP4.61
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.47
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-ethoxyphenyl)sulfonylamino]-3-phenyl-N-(1-phenylethyl)propanamide
CID 43889138
(2R)-N-[(1R)-1-(3-bromophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94860886
(2S)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 30167333
(2R)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 30167334
(2S)-2-[(4-ethoxyphenyl)sulfonylamino]-N-[(2R)-pentan-2-yl]-3-phenylpropanamide
CID 30144497
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-phenylpropanamide
CID 92645904
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-phenylpropanamide
CID 92645902
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-(4-ethoxyphenyl)-3-phenylpropanamide
CID 94534114
(2S)-N-[(1R)-1-(4-bromophenyl)ethyl]-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 94862936
(2S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94863030
(2S)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenyl-N-[(1R)-1-phenylethyl]propanamide
CID 30143939
N-tert-butyl-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891417

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide (CID 43889186) is N-[1-(3-bromophenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide is CCOc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NC(C)c2cccc(Br)c2)cc1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is YKEKLGXLCUYJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN2O4S/c1-3-32-22-12-14-23(15-13-22)33(30,31)28-24(16-19-8-5-4-6-9-19)25(29)27-18(2)20-10-7-11-21(26)17-20/h4-15,17-18,24,28H,3,16H2,1-2H3,(H,27,29).
What are the key properties of N-[1-(3-bromophenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide?
N-[1-(3-bromophenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 531.47 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 43889186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).