3-(4-bromophenyl)sulfanyl-N-[cyano-(2,4-difluorophenyl)methyl]propanamide

C17H13BrF2N2OS — CID 56585363

IUPAC3-(4-bromophenyl)sulfanyl-N-[cyano-(2,4-difluorophenyl)methyl]propanamide
SMILESN#CC(NC(=O)CCSc1ccc(Br)cc1)c1ccc(F)cc1F
InChIInChI=1S/C17H13BrF2N2OS/c18-11-1-4-13(5-2-11)24-8-7-17(23)22-16(10-21)14-6-3-12(19)9-15(14)20/h1-6,9,16H,7-8H2,(H,22,23)
InChIKeyDNLNQQFXGPTQHV-UHFFFAOYSA-N
MW411.27 g/mol
LogP4.59
Rot. Bonds6

About 3-(4-bromophenyl)sulfanyl-N-[cyano-(2,4-difluorophenyl)methyl]propanamide

3-(4-bromophenyl)sulfanyl-N-[cyano-(2,4-difluorophenyl)methyl]propanamide (PubChem CID 56585363) has the molecular formula C17H13BrF2N2OS and a molecular weight of 411.27 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanyl-N-[cyano-(2,4-difluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanyl-N-[cyano-(2,4-difluorophenyl)methyl]propanamide
PubChem CID56585363
Molecular FormulaC17H13BrF2N2OS
Molecular Weight411.27 g/mol
Exact Mass409.99
IUPAC Name3-(4-bromophenyl)sulfanyl-N-[cyano-(2,4-difluorophenyl)methyl]propanamide
SMILESN#CC(NC(=O)CCSc1ccc(Br)cc1)c1ccc(F)cc1F
InChIInChI=1S/C17H13BrF2N2OS/c18-11-1-4-13(5-2-11)24-8-7-17(23)22-16(10-21)14-6-3-12(19)9-15(14)20/h1-6,9,16H,7-8H2,(H,22,23)
InChIKeyDNLNQQFXGPTQHV-UHFFFAOYSA-N
XLogP4.59
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.27
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[cyano-(2,4-difluorophenyl)methyl]propanamide
CID 56584348
N-(4-bromophenyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 7546484
N-[cyano-(2,4-difluorophenyl)methyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111538103
N-[cyano-(2,4-difluorophenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 56536954
3-(4-fluorophenyl)sulfanyl-N-[(2R)-1-hydroxybutan-2-yl]propanamide
CID 103920317
N-[cyano-(2,4-difluorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide
CID 56537296
4-(3-bromophenoxy)-N-[cyano-(2-fluorophenyl)methyl]butanamide
CID 56514887
1-(2,4-difluorophenyl)-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]urea
CID 51179265
N-[cyano-(2,4-difluorophenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 56584350
N-[cyano-(2,4-difluorophenyl)methyl]-4-phenylbenzamide
CID 56536876
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]acetamide
CID 9369318
N-[cyano-(2,4-difluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 56584340

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanyl-N-[cyano-(2,4-difluorophenyl)methyl]propanamide?
The IUPAC name of 3-(4-bromophenyl)sulfanyl-N-[cyano-(2,4-difluorophenyl)methyl]propanamide (CID 56585363) is 3-(4-bromophenyl)sulfanyl-N-[cyano-(2,4-difluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-(4-bromophenyl)sulfanyl-N-[cyano-(2,4-difluorophenyl)methyl]propanamide?
The canonical SMILES for 3-(4-bromophenyl)sulfanyl-N-[cyano-(2,4-difluorophenyl)methyl]propanamide is N#CC(NC(=O)CCSc1ccc(Br)cc1)c1ccc(F)cc1F.
What is the InChIKey of 3-(4-bromophenyl)sulfanyl-N-[cyano-(2,4-difluorophenyl)methyl]propanamide?
The InChIKey is DNLNQQFXGPTQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF2N2OS/c18-11-1-4-13(5-2-11)24-8-7-17(23)22-16(10-21)14-6-3-12(19)9-15(14)20/h1-6,9,16H,7-8H2,(H,22,23).
What are the key properties of 3-(4-bromophenyl)sulfanyl-N-[cyano-(2,4-difluorophenyl)methyl]propanamide?
3-(4-bromophenyl)sulfanyl-N-[cyano-(2,4-difluorophenyl)methyl]propanamide has a molecular weight of 411.27 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfanyl-N-[cyano-(2,4-difluorophenyl)methyl]propanamide is sourced from PubChem (CID 56585363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).