N-(4-bromo-2-fluorophenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide

C24H21BrClFN2O2S — CID 18902519

IUPACN-(4-bromo-2-fluorophenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide
SMILESCCC(Sc1cccc(NC(=O)Cc2ccc(Cl)cc2)c1)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C24H21BrClFN2O2S/c1-2-22(24(31)29-21-11-8-16(25)13-20(21)27)32-19-5-3-4-18(14-19)28-23(30)12-15-6-9-17(26)10-7-15/h3-11,13-14,22H,2,12H2,1H3,(H,28,30)(H,29,31)
InChIKeyDAFRDZAILFVRNO-UHFFFAOYSA-N
MW535.87 g/mol
LogP6.93
Rot. Bonds8

About N-(4-bromo-2-fluorophenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide

N-(4-bromo-2-fluorophenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide (PubChem CID 18902519) has the molecular formula C24H21BrClFN2O2S and a molecular weight of 535.87 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide
PubChem CID18902519
Molecular FormulaC24H21BrClFN2O2S
Molecular Weight535.87 g/mol
Exact Mass534.02
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide
SMILESCCC(Sc1cccc(NC(=O)Cc2ccc(Cl)cc2)c1)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C24H21BrClFN2O2S/c1-2-22(24(31)29-21-11-8-16(25)13-20(21)27)32-19-5-3-4-18(14-19)28-23(30)12-15-6-9-17(26)10-7-15/h3-11,13-14,22H,2,12H2,1H3,(H,28,30)(H,29,31)
InChIKeyDAFRDZAILFVRNO-UHFFFAOYSA-N
XLogP6.93
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.87
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 18902515
N-(2-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906014
N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide
CID 18903959
N-(4-chlorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18905978
N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18906551
N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18907991
N-(3-chloro-4-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18905979
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(2,5-dimethoxyphenyl)butanamide
CID 18902551
N-(1,3-benzodioxol-5-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide
CID 18902585
2-[3-[(2-phenylacetyl)amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 18905971
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N,N-diphenylbutanamide
CID 19318663
4-chloro-3-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
CID 18906025

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide (CID 18902519) is N-(4-bromo-2-fluorophenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide is CCC(Sc1cccc(NC(=O)Cc2ccc(Cl)cc2)c1)C(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide?
The InChIKey is DAFRDZAILFVRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrClFN2O2S/c1-2-22(24(31)29-21-11-8-16(25)13-20(21)27)32-19-5-3-4-18(14-19)28-23(30)12-15-6-9-17(26)10-7-15/h3-11,13-14,22H,2,12H2,1H3,(H,28,30)(H,29,31).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide?
N-(4-bromo-2-fluorophenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide has a molecular weight of 535.87 g/mol, XLogP of 6.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide is sourced from PubChem (CID 18902519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).