2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(2,5-dimethylphenyl)propanamide

C25H25ClN2O2S — CID 18902390

IUPAC2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(2,5-dimethylphenyl)propanamide
SMILESCc1ccc(C)c(NC(=O)C(C)Sc2cccc(NC(=O)Cc3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C25H25ClN2O2S/c1-16-7-8-17(2)23(13-16)28-25(30)18(3)31-22-6-4-5-21(15-22)27-24(29)14-19-9-11-20(26)12-10-19/h4-13,15,18H,14H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyRJZBLVMAOLLUPX-UHFFFAOYSA-N
MW453.01 g/mol
LogP6.26
Rot. Bonds7

About 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(2,5-dimethylphenyl)propanamide

2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(2,5-dimethylphenyl)propanamide (PubChem CID 18902390) has the molecular formula C25H25ClN2O2S and a molecular weight of 453.01 g/mol. Its IUPAC name is 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(2,5-dimethylphenyl)propanamide.

Molecular Properties

Compound Name2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(2,5-dimethylphenyl)propanamide
PubChem CID18902390
Molecular FormulaC25H25ClN2O2S
Molecular Weight453.01 g/mol
Exact Mass452.13
IUPAC Name2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(2,5-dimethylphenyl)propanamide
SMILESCc1ccc(C)c(NC(=O)C(C)Sc2cccc(NC(=O)Cc3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C25H25ClN2O2S/c1-16-7-8-17(2)23(13-16)28-25(30)18(3)31-22-6-4-5-21(15-22)27-24(29)14-19-9-11-20(26)12-10-19/h4-13,15,18H,14H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyRJZBLVMAOLLUPX-UHFFFAOYSA-N
XLogP6.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.01
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-acetamidophenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanamide
CID 18902430
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide
CID 18899361
N-(3-methylphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide
CID 18905851
N-(2,5-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316271
N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18906422
(E)-4-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896714
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(1H-indol-6-yl)propanamide
CID 18912647
2-(4-chlorophenyl)-N-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]acetamide
CID 18902461
N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 18903542
N-(2-bromophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylpropanamide
CID 18905829
3-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 23096466
N-(5-chloro-2-methylphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 134008118

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(2,5-dimethylphenyl)propanamide?
The IUPAC name of 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(2,5-dimethylphenyl)propanamide (CID 18902390) is 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(2,5-dimethylphenyl)propanamide.
What is the SMILES notation for 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(2,5-dimethylphenyl)propanamide?
The canonical SMILES for 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(2,5-dimethylphenyl)propanamide is Cc1ccc(C)c(NC(=O)C(C)Sc2cccc(NC(=O)Cc3ccc(Cl)cc3)c2)c1.
What is the InChIKey of 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(2,5-dimethylphenyl)propanamide?
The InChIKey is RJZBLVMAOLLUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O2S/c1-16-7-8-17(2)23(13-16)28-25(30)18(3)31-22-6-4-5-21(15-22)27-24(29)14-19-9-11-20(26)12-10-19/h4-13,15,18H,14H2,1-3H3,(H,27,29)(H,28,30).
What are the key properties of 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(2,5-dimethylphenyl)propanamide?
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(2,5-dimethylphenyl)propanamide has a molecular weight of 453.01 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(2,5-dimethylphenyl)propanamide is sourced from PubChem (CID 18902390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).