2-(3-chloroanilino)-4-ethylsulfanylbutanamide

C12H17ClN2OS — CID 116504285

IUPAC2-(3-chloroanilino)-4-ethylsulfanylbutanamide
SMILESCCSCCC(Nc1cccc(Cl)c1)C(N)=O
InChIInChI=1S/C12H17ClN2OS/c1-2-17-7-6-11(12(14)16)15-10-5-3-4-9(13)8-10/h3-5,8,11,15H,2,6-7H2,1H3,(H2,14,16)
InChIKeyUQDPKGXHSCQUNS-UHFFFAOYSA-N
MW272.80 g/mol
LogP2.75
Rot. Bonds7

About 2-(3-chloroanilino)-4-ethylsulfanylbutanamide

2-(3-chloroanilino)-4-ethylsulfanylbutanamide (PubChem CID 116504285) has the molecular formula C12H17ClN2OS and a molecular weight of 272.80 g/mol. Its IUPAC name is 2-(3-chloroanilino)-4-ethylsulfanylbutanamide.

Molecular Properties

Compound Name2-(3-chloroanilino)-4-ethylsulfanylbutanamide
PubChem CID116504285
Molecular FormulaC12H17ClN2OS
Molecular Weight272.80 g/mol
Exact Mass272.08
IUPAC Name2-(3-chloroanilino)-4-ethylsulfanylbutanamide
SMILESCCSCCC(Nc1cccc(Cl)c1)C(N)=O
InChIInChI=1S/C12H17ClN2OS/c1-2-17-7-6-11(12(14)16)15-10-5-3-4-9(13)8-10/h3-5,8,11,15H,2,6-7H2,1H3,(H2,14,16)
InChIKeyUQDPKGXHSCQUNS-UHFFFAOYSA-N
XLogP2.75
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chlorophenyl)carbamoylamino]-4-ethylsulfanylbutanoic acid
CID 108783530
(2R)-2-(3-chloroanilino)pentanoic acid
CID 40801075
(2R)-2-(3-chloroanilino)propanamide;hydrochloride
CID 164755970
2-(3-chloroanilino)-N'-hydroxybutanimidamide
CID 77026492
2-(3-bromoanilino)pentanamide
CID 61005208
3-(4-ethylsulfanylbutan-2-ylamino)benzoic acid
CID 102823435
(2S)-2-[3-(trifluoromethyl)anilino]pentanamide
CID 91617003
1-(3-chloroanilino)butan-1-ol
CID 143119742
2-(3-chloroanilino)-2-(2,6-dichlorophenyl)acetamide
CID 61006415
ethyl 2-(3-chloroanilino)-3-methylbutanoate
CID 61317893
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]butanamide
CID 81372858
N-(3-chlorophenyl)-2-methylbutanamide
CID 4636150

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-4-ethylsulfanylbutanamide?
The IUPAC name of 2-(3-chloroanilino)-4-ethylsulfanylbutanamide (CID 116504285) is 2-(3-chloroanilino)-4-ethylsulfanylbutanamide.
What is the SMILES notation for 2-(3-chloroanilino)-4-ethylsulfanylbutanamide?
The canonical SMILES for 2-(3-chloroanilino)-4-ethylsulfanylbutanamide is CCSCCC(Nc1cccc(Cl)c1)C(N)=O.
What is the InChIKey of 2-(3-chloroanilino)-4-ethylsulfanylbutanamide?
The InChIKey is UQDPKGXHSCQUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2OS/c1-2-17-7-6-11(12(14)16)15-10-5-3-4-9(13)8-10/h3-5,8,11,15H,2,6-7H2,1H3,(H2,14,16).
What are the key properties of 2-(3-chloroanilino)-4-ethylsulfanylbutanamide?
2-(3-chloroanilino)-4-ethylsulfanylbutanamide has a molecular weight of 272.80 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroanilino)-4-ethylsulfanylbutanamide is sourced from PubChem (CID 116504285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).