3-acetamido-3-(4-bromophenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide

C21H25BrN2O4S — CID 112813664

IUPAC3-acetamido-3-(4-bromophenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide
SMILESCC(=O)NC(CC(=O)N(C)C(C)c1ccc(S(C)(=O)=O)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H25BrN2O4S/c1-14(16-7-11-19(12-8-16)29(4,27)28)24(3)21(26)13-20(23-15(2)25)17-5-9-18(22)10-6-17/h5-12,14,20H,13H2,1-4H3,(H,23,25)
InChIKeyHGSOOMRLHUQGOV-UHFFFAOYSA-N
MW481.41 g/mol
LogP3.64
Rot. Bonds7

About 3-acetamido-3-(4-bromophenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide

3-acetamido-3-(4-bromophenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide (PubChem CID 112813664) has the molecular formula C21H25BrN2O4S and a molecular weight of 481.41 g/mol. Its IUPAC name is 3-acetamido-3-(4-bromophenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-acetamido-3-(4-bromophenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide
PubChem CID112813664
Molecular FormulaC21H25BrN2O4S
Molecular Weight481.41 g/mol
Exact Mass480.07
IUPAC Name3-acetamido-3-(4-bromophenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide
SMILESCC(=O)NC(CC(=O)N(C)C(C)c1ccc(S(C)(=O)=O)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H25BrN2O4S/c1-14(16-7-11-19(12-8-16)29(4,27)28)24(3)21(26)13-20(23-15(2)25)17-5-9-18(22)10-6-17/h5-12,14,20H,13H2,1-4H3,(H,23,25)
InChIKeyHGSOOMRLHUQGOV-UHFFFAOYSA-N
XLogP3.64
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-acetamido-N-methyl-3-(4-methylphenyl)-N-[(1R)-1-pyridin-4-ylethyl]propanamide
CID 95585277
3-acetamido-3-(4-methoxyphenyl)-N-methyl-N-[1-(4-methylphenyl)ethyl]propanamide
CID 134054363
3-[[3-acetamido-3-(4-bromophenyl)propanoyl]-methylamino]propanoic acid
CID 119362579
(3S)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide
CID 8752320
(3R)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide
CID 8752328
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 43078004
2-(4-bromophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 18096212
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]hexanamide
CID 75870203
2-(4-bromophenyl)-N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
CID 42919756
N-[(4-bromophenyl)methyl]-N-methyl-1-(4-methylsulfonylphenyl)ethanamine
CID 46551617
3-[1-(4-ethylphenyl)ethyl]-1-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 119032263
3-[(1R)-1-(4-ethylphenyl)ethyl]-1-methyl-1-[(1R)-1-(4-methylsulfonylphenyl)ethyl]urea
CID 100657764

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-(4-bromophenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide?
The IUPAC name of 3-acetamido-3-(4-bromophenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide (CID 112813664) is 3-acetamido-3-(4-bromophenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide.
What is the SMILES notation for 3-acetamido-3-(4-bromophenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide?
The canonical SMILES for 3-acetamido-3-(4-bromophenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide is CC(=O)NC(CC(=O)N(C)C(C)c1ccc(S(C)(=O)=O)cc1)c1ccc(Br)cc1.
What is the InChIKey of 3-acetamido-3-(4-bromophenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide?
The InChIKey is HGSOOMRLHUQGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O4S/c1-14(16-7-11-19(12-8-16)29(4,27)28)24(3)21(26)13-20(23-15(2)25)17-5-9-18(22)10-6-17/h5-12,14,20H,13H2,1-4H3,(H,23,25).
What are the key properties of 3-acetamido-3-(4-bromophenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide?
3-acetamido-3-(4-bromophenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide has a molecular weight of 481.41 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-(4-bromophenyl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide is sourced from PubChem (CID 112813664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).