2-(4-bromophenyl)sulfanyl-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide

C17H14BrFN2OS — CID 8621209

IUPAC2-(4-bromophenyl)sulfanyl-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide
SMILESN#CCCN(C(=O)CSc1ccc(Br)cc1)c1ccccc1F
InChIInChI=1S/C17H14BrFN2OS/c18-13-6-8-14(9-7-13)23-12-17(22)21(11-3-10-20)16-5-2-1-4-15(16)19/h1-2,4-9H,3,11-12H2
InChIKeyBXHWDONYIZQEFX-UHFFFAOYSA-N
MW393.28 g/mol
LogP4.63
Rot. Bonds6

About 2-(4-bromophenyl)sulfanyl-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide

2-(4-bromophenyl)sulfanyl-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide (PubChem CID 8621209) has the molecular formula C17H14BrFN2OS and a molecular weight of 393.28 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide
PubChem CID8621209
Molecular FormulaC17H14BrFN2OS
Molecular Weight393.28 g/mol
Exact Mass392.00
IUPAC Name2-(4-bromophenyl)sulfanyl-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide
SMILESN#CCCN(C(=O)CSc1ccc(Br)cc1)c1ccccc1F
InChIInChI=1S/C17H14BrFN2OS/c18-13-6-8-14(9-7-13)23-12-17(22)21(11-3-10-20)16-5-2-1-4-15(16)19/h1-2,4-9H,3,11-12H2
InChIKeyBXHWDONYIZQEFX-UHFFFAOYSA-N
XLogP4.63
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyanoethyl)-N-(2-fluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 7499608
N-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 8786834
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide
CID 30108309
2-(4-bromo-2-chlorophenoxy)-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide
CID 7809639
N-(2-cyanoethyl)-N-(2-fluorophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 41373046
N-(2-cyanoethyl)-N-(2-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 38905707
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 35697230
methyl 2-[2-[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596968
3-bromo-N-(2-cyanoethyl)-N-(2-fluorophenyl)pyridine-2-carboxamide
CID 107518153
N-(2-cyanoethyl)-2-[4-(4-fluorobenzoyl)phenoxy]-N-(2-fluorophenyl)acetamide
CID 35721181
2-(4-acetamidophenyl)sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 2085849
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 4-cyanobenzoate
CID 8018359

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide (CID 8621209) is 2-(4-bromophenyl)sulfanyl-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide is N#CCCN(C(=O)CSc1ccc(Br)cc1)c1ccccc1F.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide?
The InChIKey is BXHWDONYIZQEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2OS/c18-13-6-8-14(9-7-13)23-12-17(22)21(11-3-10-20)16-5-2-1-4-15(16)19/h1-2,4-9H,3,11-12H2.
What are the key properties of 2-(4-bromophenyl)sulfanyl-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide?
2-(4-bromophenyl)sulfanyl-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide has a molecular weight of 393.28 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 8621209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).