N-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide

C25H25ClN2O2S — CID 18903168

IUPACN-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
SMILESCCCCC(=O)Nc1cccc(SC(C(=O)Nc2ccccc2Cl)c2ccccc2)c1
InChIInChI=1S/C25H25ClN2O2S/c1-2-3-16-23(29)27-19-12-9-13-20(17-19)31-24(18-10-5-4-6-11-18)25(30)28-22-15-8-7-14-21(22)26/h4-15,17,24H,2-3,16H2,1H3,(H,27,29)(H,28,30)
InChIKeyKWGNMYMMGOKUAP-UHFFFAOYSA-N
MW453.01 g/mol
LogP6.94
Rot. Bonds9

About N-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide

N-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide (PubChem CID 18903168) has the molecular formula C25H25ClN2O2S and a molecular weight of 453.01 g/mol. Its IUPAC name is N-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide.

Molecular Properties

Compound NameN-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
PubChem CID18903168
Molecular FormulaC25H25ClN2O2S
Molecular Weight453.01 g/mol
Exact Mass452.13
IUPAC NameN-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
SMILESCCCCC(=O)Nc1cccc(SC(C(=O)Nc2ccccc2Cl)c2ccccc2)c1
InChIInChI=1S/C25H25ClN2O2S/c1-2-3-16-23(29)27-19-12-9-13-20(17-19)31-24(18-10-5-4-6-11-18)25(30)28-22-15-8-7-14-21(22)26/h4-15,17,24H,2-3,16H2,1H3,(H,27,29)(H,28,30)
InChIKeyKWGNMYMMGOKUAP-UHFFFAOYSA-N
XLogP6.94
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.01
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903175
N-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903197
N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901732
N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903222
N-[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901729
N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 23098739
(E)-4-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896916
4-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897213
ethyl 4-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 18903193
N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901782
N-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18901747
N-(2-chlorophenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 2904145

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide?
The IUPAC name of N-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide (CID 18903168) is N-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide.
What is the SMILES notation for N-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide?
The canonical SMILES for N-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide is CCCCC(=O)Nc1cccc(SC(C(=O)Nc2ccccc2Cl)c2ccccc2)c1.
What is the InChIKey of N-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide?
The InChIKey is KWGNMYMMGOKUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O2S/c1-2-3-16-23(29)27-19-12-9-13-20(17-19)31-24(18-10-5-4-6-11-18)25(30)28-22-15-8-7-14-21(22)26/h4-15,17,24H,2-3,16H2,1H3,(H,27,29)(H,28,30).
What are the key properties of N-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide?
N-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide has a molecular weight of 453.01 g/mol, XLogP of 6.94, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide is sourced from PubChem (CID 18903168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).