N-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide

C18H19BrN2O2S — CID 4535489

IUPACN-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)CSC(C)C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H19BrN2O2S/c1-12-3-7-15(8-4-12)20-17(22)11-24-13(2)18(23)21-16-9-5-14(19)6-10-16/h3-10,13H,11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyVOWDXWAFSVLPAX-UHFFFAOYSA-N
MW407.33 g/mol
LogP4.46
Rot. Bonds6

About N-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide

N-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide (PubChem CID 4535489) has the molecular formula C18H19BrN2O2S and a molecular weight of 407.33 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
PubChem CID4535489
Molecular FormulaC18H19BrN2O2S
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC NameN-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
SMILESCc1ccc(NC(=O)CSC(C)C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H19BrN2O2S/c1-12-3-7-15(8-4-12)20-17(22)11-24-13(2)18(23)21-16-9-5-14(19)6-10-16/h3-10,13H,11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyVOWDXWAFSVLPAX-UHFFFAOYSA-N
XLogP4.46
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(4-bromophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730383
N-(3,5-difluorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 134061510
(2S)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate
CID 9484334
(2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-naphthalen-2-ylpropanamide
CID 8762275
(2S)-N-[4-(cyanomethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 9260795
2-[(2R)-1-(2,2-dimethylhydrazinyl)-1-oxopropan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 9180108
N-(2,6-diethylphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4257905
N-(2,4-dimethylphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4257901
2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 47102669
N-butan-2-yl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 43005633
2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
CID 119350440
3-[[(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]amino]benzamide
CID 26700100

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The IUPAC name of N-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide (CID 4535489) is N-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The canonical SMILES for N-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide is Cc1ccc(NC(=O)CSC(C)C(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
The InChIKey is VOWDXWAFSVLPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2S/c1-12-3-7-15(8-4-12)20-17(22)11-24-13(2)18(23)21-16-9-5-14(19)6-10-16/h3-10,13H,11H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of N-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide?
N-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide has a molecular weight of 407.33 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide is sourced from PubChem (CID 4535489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).