N-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide

C21H25ClN2O2S — CID 19631397

IUPACN-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(SC(C)C(=O)Nc2cc(Cl)ccc2C)cc1
InChIInChI=1S/C21H25ClN2O2S/c1-4-5-6-20(25)23-17-9-11-18(12-10-17)27-15(3)21(26)24-19-13-16(22)8-7-14(19)2/h7-13,15H,4-6H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyJFHJIHDTGRJCCJ-UHFFFAOYSA-N
MW404.96 g/mol
LogP5.90
Rot. Bonds8

About N-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide

N-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide (PubChem CID 19631397) has the molecular formula C21H25ClN2O2S and a molecular weight of 404.96 g/mol. Its IUPAC name is N-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide.

Molecular Properties

Compound NameN-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
PubChem CID19631397
Molecular FormulaC21H25ClN2O2S
Molecular Weight404.96 g/mol
Exact Mass404.13
IUPAC NameN-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(SC(C)C(=O)Nc2cc(Cl)ccc2C)cc1
InChIInChI=1S/C21H25ClN2O2S/c1-4-5-6-20(25)23-17-9-11-18(12-10-17)27-15(3)21(26)24-19-13-16(22)8-7-14(19)2/h7-13,15H,4-6H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyJFHJIHDTGRJCCJ-UHFFFAOYSA-N
XLogP5.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.96
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 22786253
4-methyl-3-[2-[4-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoic acid
CID 22776337
N-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 23095264
N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 19629753
(2R)-N-(5-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylpropanamide
CID 881396
N-[4-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 22780210
N-(5-chloro-2-methylphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 134008118
N-[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 19631573
N-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 22780974
N-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 22776672
N-(5-chloro-2-methylphenyl)decanamide
CID 5144260
N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]butanamide
CID 22775784

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide?
The IUPAC name of N-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide (CID 19631397) is N-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide.
What is the SMILES notation for N-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide?
The canonical SMILES for N-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide is CCCCC(=O)Nc1ccc(SC(C)C(=O)Nc2cc(Cl)ccc2C)cc1.
What is the InChIKey of N-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide?
The InChIKey is JFHJIHDTGRJCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2S/c1-4-5-6-20(25)23-17-9-11-18(12-10-17)27-15(3)21(26)24-19-13-16(22)8-7-14(19)2/h7-13,15H,4-6H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of N-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide?
N-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide has a molecular weight of 404.96 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide is sourced from PubChem (CID 19631397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).