N-[2-(3-aminobutylsulfanyl)acetyl]-2-chlorobenzamide

C13H17ClN2O2S — CID 66234412

IUPACN-[2-(3-aminobutylsulfanyl)acetyl]-2-chlorobenzamide
SMILESCC(N)CCSCC(=O)NC(=O)c1ccccc1Cl
InChIInChI=1S/C13H17ClN2O2S/c1-9(15)6-7-19-8-12(17)16-13(18)10-4-2-3-5-11(10)14/h2-5,9H,6-8,15H2,1H3,(H,16,17,18)
InChIKeyHGYOTZVORUJJLZ-UHFFFAOYSA-N
MW300.81 g/mol
LogP2.07
Rot. Bonds6

About N-[2-(3-aminobutylsulfanyl)acetyl]-2-chlorobenzamide

N-[2-(3-aminobutylsulfanyl)acetyl]-2-chlorobenzamide (PubChem CID 66234412) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is N-[2-(3-aminobutylsulfanyl)acetyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[2-(3-aminobutylsulfanyl)acetyl]-2-chlorobenzamide
PubChem CID66234412
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC NameN-[2-(3-aminobutylsulfanyl)acetyl]-2-chlorobenzamide
SMILESCC(N)CCSCC(=O)NC(=O)c1ccccc1Cl
InChIInChI=1S/C13H17ClN2O2S/c1-9(15)6-7-19-8-12(17)16-13(18)10-4-2-3-5-11(10)14/h2-5,9H,6-8,15H2,1H3,(H,16,17,18)
InChIKeyHGYOTZVORUJJLZ-UHFFFAOYSA-N
XLogP2.07
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-[2-[(2-chlorobenzoyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61145815
2-chloro-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide
CID 66137037
2-(3-aminobutylsulfanyl)-N-(2-methylphenyl)acetamide
CID 66231676
2-(3-aminobutylsulfanyl)-N-(3,5-dichloro-2-pyridinyl)acetamide
CID 66234835
2-(3-aminobutylsulfanyl)-N-(2,6-difluorophenyl)acetamide
CID 66232808
2-(3-aminobutylsulfanyl)-N-(3-iodophenyl)acetamide
CID 66233279
2-(3-aminobutylsulfanyl)-N-(3-methylbutan-2-yl)acetamide
CID 66234177
N-[2-(4-amino-3-methylpiperidin-1-yl)acetyl]-2-chlorobenzamide
CID 79874609
N-[2-(2-aminopropanoylamino)ethyl]-2-chlorobenzamide
CID 119278708
N-(3-aminobutyl)-2-(2-chlorophenyl)sulfanylpropanamide
CID 119498900
2-amino-4-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 60919401
2-bromo-N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]benzamide
CID 66138378

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminobutylsulfanyl)acetyl]-2-chlorobenzamide?
The IUPAC name of N-[2-(3-aminobutylsulfanyl)acetyl]-2-chlorobenzamide (CID 66234412) is N-[2-(3-aminobutylsulfanyl)acetyl]-2-chlorobenzamide.
What is the SMILES notation for N-[2-(3-aminobutylsulfanyl)acetyl]-2-chlorobenzamide?
The canonical SMILES for N-[2-(3-aminobutylsulfanyl)acetyl]-2-chlorobenzamide is CC(N)CCSCC(=O)NC(=O)c1ccccc1Cl.
What is the InChIKey of N-[2-(3-aminobutylsulfanyl)acetyl]-2-chlorobenzamide?
The InChIKey is HGYOTZVORUJJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-9(15)6-7-19-8-12(17)16-13(18)10-4-2-3-5-11(10)14/h2-5,9H,6-8,15H2,1H3,(H,16,17,18).
What are the key properties of N-[2-(3-aminobutylsulfanyl)acetyl]-2-chlorobenzamide?
N-[2-(3-aminobutylsulfanyl)acetyl]-2-chlorobenzamide has a molecular weight of 300.81 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminobutylsulfanyl)acetyl]-2-chlorobenzamide is sourced from PubChem (CID 66234412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).