N-(3-aminopropyl)-2,4-dichloro-5-methylsulfanylbenzamide

C11H14Cl2N2OS — CID 119406414

IUPACN-(3-aminopropyl)-2,4-dichloro-5-methylsulfanylbenzamide
SMILESCSc1cc(C(=O)NCCCN)c(Cl)cc1Cl
InChIInChI=1S/C11H14Cl2N2OS/c1-17-10-5-7(8(12)6-9(10)13)11(16)15-4-2-3-14/h5-6H,2-4,14H2,1H3,(H,15,16)
InChIKeyIDKGRBPAALAEJR-UHFFFAOYSA-N
MW293.22 g/mol
LogP2.79
Rot. Bonds5

About N-(3-aminopropyl)-2,4-dichloro-5-methylsulfanylbenzamide

N-(3-aminopropyl)-2,4-dichloro-5-methylsulfanylbenzamide (PubChem CID 119406414) has the molecular formula C11H14Cl2N2OS and a molecular weight of 293.22 g/mol. Its IUPAC name is N-(3-aminopropyl)-2,4-dichloro-5-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-2,4-dichloro-5-methylsulfanylbenzamide
PubChem CID119406414
Molecular FormulaC11H14Cl2N2OS
Molecular Weight293.22 g/mol
Exact Mass292.02
IUPAC NameN-(3-aminopropyl)-2,4-dichloro-5-methylsulfanylbenzamide
SMILESCSc1cc(C(=O)NCCCN)c(Cl)cc1Cl
InChIInChI=1S/C11H14Cl2N2OS/c1-17-10-5-7(8(12)6-9(10)13)11(16)15-4-2-3-14/h5-6H,2-4,14H2,1H3,(H,15,16)
InChIKeyIDKGRBPAALAEJR-UHFFFAOYSA-N
XLogP2.79
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 52.79
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

2,4-dichloro-N-[3-(methylamino)propyl]-5-methylsulfanylbenzamide
CID 119431280
N-(3-aminopropyl)-2-chloro-4,5-difluorobenzamide;hydrochloride
CID 119407529
2,4-dichloro-N-[2-(ethylamino)ethyl]-5-methylsulfanylbenzamide;hydrochloride
CID 119506464
N-(3-amino-2-methylpropyl)-2,4-dichloro-5-methylsulfanylbenzamide;hydrochloride
CID 119996337
N-(1-amino-2-methylpropan-2-yl)-2,4-dichloro-5-methylsulfanylbenzamide;hydrochloride
CID 119522762
N-(3-aminopropyl)-5-bromo-2-chlorobenzamide
CID 43378819
2,4-dichloro-5-methylsulfanyl-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119535242
N-(3-aminopropyl)-5-chloro-2-methylbenzamide
CID 82883577
N-(2-aminoethyl)-2-chloro-5-methylsulfanylbenzamide
CID 61379070
N-[1-(aminomethyl)cyclopentyl]-2,4-dichloro-5-methylsulfanylbenzamide
CID 119566240
N-(3-aminopropyl)-2-chloro-4-iodobenzamide;hydrochloride
CID 119406253
methyl 2-[(2,5-dichloro-4-methylsulfanylbenzoyl)amino]acetate
CID 59888546

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2,4-dichloro-5-methylsulfanylbenzamide?
The IUPAC name of N-(3-aminopropyl)-2,4-dichloro-5-methylsulfanylbenzamide (CID 119406414) is N-(3-aminopropyl)-2,4-dichloro-5-methylsulfanylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-2,4-dichloro-5-methylsulfanylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-2,4-dichloro-5-methylsulfanylbenzamide is CSc1cc(C(=O)NCCCN)c(Cl)cc1Cl.
What is the InChIKey of N-(3-aminopropyl)-2,4-dichloro-5-methylsulfanylbenzamide?
The InChIKey is IDKGRBPAALAEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2N2OS/c1-17-10-5-7(8(12)6-9(10)13)11(16)15-4-2-3-14/h5-6H,2-4,14H2,1H3,(H,15,16).
What are the key properties of N-(3-aminopropyl)-2,4-dichloro-5-methylsulfanylbenzamide?
N-(3-aminopropyl)-2,4-dichloro-5-methylsulfanylbenzamide has a molecular weight of 293.22 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2,4-dichloro-5-methylsulfanylbenzamide is sourced from PubChem (CID 119406414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).