5-amino-2-butylsulfanyl-3-chlorobenzamide

C11H15ClN2OS — CID 107198550

IUPAC5-amino-2-butylsulfanyl-3-chlorobenzamide
SMILESCCCCSc1c(Cl)cc(N)cc1C(N)=O
InChIInChI=1S/C11H15ClN2OS/c1-2-3-4-16-10-8(11(14)15)5-7(13)6-9(10)12/h5-6H,2-4,13H2,1H3,(H2,14,15)
InChIKeyCLIKKQIUEOKVKD-UHFFFAOYSA-N
MW258.77 g/mol
LogP2.91
Rot. Bonds5

About 5-amino-2-butylsulfanyl-3-chlorobenzamide

5-amino-2-butylsulfanyl-3-chlorobenzamide (PubChem CID 107198550) has the molecular formula C11H15ClN2OS and a molecular weight of 258.77 g/mol. Its IUPAC name is 5-amino-2-butylsulfanyl-3-chlorobenzamide.

Molecular Properties

Compound Name5-amino-2-butylsulfanyl-3-chlorobenzamide
PubChem CID107198550
Molecular FormulaC11H15ClN2OS
Molecular Weight258.77 g/mol
Exact Mass258.06
IUPAC Name5-amino-2-butylsulfanyl-3-chlorobenzamide
SMILESCCCCSc1c(Cl)cc(N)cc1C(N)=O
InChIInChI=1S/C11H15ClN2OS/c1-2-3-4-16-10-8(11(14)15)5-7(13)6-9(10)12/h5-6H,2-4,13H2,1H3,(H2,14,15)
InChIKeyCLIKKQIUEOKVKD-UHFFFAOYSA-N
XLogP2.91
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-amino-2-carbamoyl-6-chlorophenyl)sulfanylacetate
CID 107198568
ethyl 5-amino-3-chloro-2-(3-methoxy-3-oxopropyl)sulfanylbenzoate
CID 107198552
5-amino-2,3-dichlorobenzamide
CID 107183127
5-amino-3-chloro-2-(3-methoxyphenyl)sulfanylbenzamide
CID 107198405
5-amino-3-chloro-2-(ethylamino)benzamide
CID 107192494
3,5-dichloro-4-(3-methoxypropylsulfanyl)aniline
CID 106891356
4-butylsulfanyl-3-chloroaniline
CID 43305432
5-amino-3-chloro-2-(2,5-dimethylphenyl)sulfanylbenzamide
CID 107198489
5-amino-3-chloro-2-(oxetan-3-ylsulfanyl)benzamide
CID 107198794
5-amino-3-chloro-2-(2-methoxyphenyl)sulfanylbenzamide
CID 107198624
5-amino-3-chloro-2-pentan-2-yloxybenzamide
CID 107198235
5-amino-2-butan-2-yloxy-3-chlorobenzamide
CID 107197693

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-butylsulfanyl-3-chlorobenzamide?
The IUPAC name of 5-amino-2-butylsulfanyl-3-chlorobenzamide (CID 107198550) is 5-amino-2-butylsulfanyl-3-chlorobenzamide.
What is the SMILES notation for 5-amino-2-butylsulfanyl-3-chlorobenzamide?
The canonical SMILES for 5-amino-2-butylsulfanyl-3-chlorobenzamide is CCCCSc1c(Cl)cc(N)cc1C(N)=O.
What is the InChIKey of 5-amino-2-butylsulfanyl-3-chlorobenzamide?
The InChIKey is CLIKKQIUEOKVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2OS/c1-2-3-4-16-10-8(11(14)15)5-7(13)6-9(10)12/h5-6H,2-4,13H2,1H3,(H2,14,15).
What are the key properties of 5-amino-2-butylsulfanyl-3-chlorobenzamide?
5-amino-2-butylsulfanyl-3-chlorobenzamide has a molecular weight of 258.77 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-butylsulfanyl-3-chlorobenzamide is sourced from PubChem (CID 107198550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).