N-(3-chloro-4-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide

C24H22ClFN2O2S — CID 18905979

IUPACN-(3-chloro-4-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
SMILESCCC(Sc1cccc(NC(=O)Cc2ccccc2)c1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C24H22ClFN2O2S/c1-2-22(24(30)28-18-11-12-21(26)20(25)15-18)31-19-10-6-9-17(14-19)27-23(29)13-16-7-4-3-5-8-16/h3-12,14-15,22H,2,13H2,1H3,(H,27,29)(H,28,30)
InChIKeyNVDKYAPXYAERIP-UHFFFAOYSA-N
MW456.97 g/mol
LogP6.17
Rot. Bonds8

About N-(3-chloro-4-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide

N-(3-chloro-4-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide (PubChem CID 18905979) has the molecular formula C24H22ClFN2O2S and a molecular weight of 456.97 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
PubChem CID18905979
Molecular FormulaC24H22ClFN2O2S
Molecular Weight456.97 g/mol
Exact Mass456.11
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
SMILESCCC(Sc1cccc(NC(=O)Cc2ccccc2)c1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C24H22ClFN2O2S/c1-2-22(24(30)28-18-11-12-21(26)20(25)15-18)31-19-10-6-9-17(14-19)27-23(29)13-16-7-4-3-5-8-16/h3-12,14-15,22H,2,13H2,1H3,(H,27,29)(H,28,30)
InChIKeyNVDKYAPXYAERIP-UHFFFAOYSA-N
XLogP6.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.97
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18905978
N-(2-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906014
N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide
CID 18904539
N-naphthalen-2-yl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906004
N-(4-acetylphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906002
2,4-dichloro-N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18902235
N-(4-phenoxyphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906022
N-(3-chloro-4-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19316692
N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907131
4-chloro-3-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
CID 18906025
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 18902515
N-(1,3-benzodioxol-5-yl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylbutanamide
CID 18902585

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide (CID 18905979) is N-(3-chloro-4-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide is CCC(Sc1cccc(NC(=O)Cc2ccccc2)c1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide?
The InChIKey is NVDKYAPXYAERIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN2O2S/c1-2-22(24(30)28-18-11-12-21(26)20(25)15-18)31-19-10-6-9-17(14-19)27-23(29)13-16-7-4-3-5-8-16/h3-12,14-15,22H,2,13H2,1H3,(H,27,29)(H,28,30).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide?
N-(3-chloro-4-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide has a molecular weight of 456.97 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide is sourced from PubChem (CID 18905979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).