N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]butanamide

C18H18Cl2N2O2S — CID 18901591

IUPACN-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]butanamide
SMILESCCCC(=O)Nc1cccc(SCC(=O)Nc2cccc(Cl)c2Cl)c1
InChIInChI=1S/C18H18Cl2N2O2S/c1-2-5-16(23)21-12-6-3-7-13(10-12)25-11-17(24)22-15-9-4-8-14(19)18(15)20/h3-4,6-10H,2,5,11H2,1H3,(H,21,23)(H,22,24)
InChIKeyBHUCINFIWOWPRG-UHFFFAOYSA-N
MW397.33 g/mol
LogP5.46
Rot. Bonds7

About N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]butanamide

N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]butanamide (PubChem CID 18901591) has the molecular formula C18H18Cl2N2O2S and a molecular weight of 397.33 g/mol. Its IUPAC name is N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]butanamide.

Molecular Properties

Compound NameN-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]butanamide
PubChem CID18901591
Molecular FormulaC18H18Cl2N2O2S
Molecular Weight397.33 g/mol
Exact Mass396.05
IUPAC NameN-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]butanamide
SMILESCCCC(=O)Nc1cccc(SCC(=O)Nc2cccc(Cl)c2Cl)c1
InChIInChI=1S/C18H18Cl2N2O2S/c1-2-5-16(23)21-12-6-3-7-13(10-12)25-11-17(24)22-15-9-4-8-14(19)18(15)20/h3-4,6-10H,2,5,11H2,1H3,(H,21,23)(H,22,24)
InChIKeyBHUCINFIWOWPRG-UHFFFAOYSA-N
XLogP5.46
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.33
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide
CID 18901579
N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide
CID 18904471
N-[3-(2-amino-2-oxoethyl)sulfanylphenyl]butanamide
CID 19318390
(E)-N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901879
methyl 2-[3-(butanoylamino)phenyl]sulfanylacetate
CID 19318417
N-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylphenyl]pentanamide
CID 18903036
N-[3-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylphenyl]butanamide
CID 18912435
N-[3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanylphenyl]pentanamide
CID 19299517
N-[3-[2-(2-chloroanilino)-2-oxoethyl]sulfanylphenyl]-2-(4-chlorophenyl)acetamide
CID 18902448
N-(2,3-dichlorophenyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 51158819
N-[2-[(2-phenylsulfanylacetyl)amino]phenyl]butanamide
CID 895128
N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903175

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]butanamide?
The IUPAC name of N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]butanamide (CID 18901591) is N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]butanamide.
What is the SMILES notation for N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]butanamide?
The canonical SMILES for N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]butanamide is CCCC(=O)Nc1cccc(SCC(=O)Nc2cccc(Cl)c2Cl)c1.
What is the InChIKey of N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]butanamide?
The InChIKey is BHUCINFIWOWPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O2S/c1-2-5-16(23)21-12-6-3-7-13(10-12)25-11-17(24)22-15-9-4-8-14(19)18(15)20/h3-4,6-10H,2,5,11H2,1H3,(H,21,23)(H,22,24).
What are the key properties of N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]butanamide?
N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]butanamide has a molecular weight of 397.33 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylphenyl]butanamide is sourced from PubChem (CID 18901591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).