N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-sulfanylbenzamide

C18H19N3O3S — CID 108541848

IUPACN-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-sulfanylbenzamide
SMILESCC(=O)Nc1cccc(C(=O)NCCNC(=O)c2ccccc2S)c1
InChIInChI=1S/C18H19N3O3S/c1-12(22)21-14-6-4-5-13(11-14)17(23)19-9-10-20-18(24)15-7-2-3-8-16(15)25/h2-8,11,25H,9-10H2,1H3,(H,19,23)(H,20,24)(H,21,22)
InChIKeyHXQKJCYKPYXQJH-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.09
Rot. Bonds6

About N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-sulfanylbenzamide

N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-sulfanylbenzamide (PubChem CID 108541848) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-sulfanylbenzamide.

Molecular Properties

Compound NameN-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-sulfanylbenzamide
PubChem CID108541848
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC NameN-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-sulfanylbenzamide
SMILESCC(=O)Nc1cccc(C(=O)NCCNC(=O)c2ccccc2S)c1
InChIInChI=1S/C18H19N3O3S/c1-12(22)21-14-6-4-5-13(11-14)17(23)19-9-10-20-18(24)15-7-2-3-8-16(15)25/h2-8,11,25H,9-10H2,1H3,(H,19,23)(H,20,24)(H,21,22)
InChIKeyHXQKJCYKPYXQJH-UHFFFAOYSA-N
XLogP2.09
TPSA87.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(3-acetamidobenzoyl)amino]ethyl]-3,4-dimethylbenzamide
CID 108541876
3-acetamido-N-(3-methylbutyl)benzamide
CID 17458569
3-acetamido-N-ethylbenzamide
CID 17230670
3-acetamido-N-(3-aminopropyl)benzamide
CID 82335696
3-acetamido-N-(4-hydroxybutyl)benzamide
CID 106843063
N-(2-acetamidoethyl)-3-(propanoylamino)benzamide
CID 47265307
3,4,5-trihydroxy-N-[2-[(2-sulfanylbenzoyl)amino]ethyl]benzamide
CID 108540134
3-N-(3-acetamidophenyl)-1-N-propylbenzene-1,3-dicarboxamide
CID 109050420
3-acetamido-N-[(2-fluorophenyl)methyl]benzamide
CID 8012881
6-[(3-acetamidobenzoyl)amino]hexanoic acid
CID 43170043
3-acetamido-N-[2-[(2-thiophen-2-ylacetyl)amino]ethyl]benzamide
CID 108541843
3-acetamido-N-prop-2-ynylbenzamide
CID 30601137

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-sulfanylbenzamide?
The IUPAC name of N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-sulfanylbenzamide (CID 108541848) is N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-sulfanylbenzamide.
What is the SMILES notation for N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-sulfanylbenzamide?
The canonical SMILES for N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-sulfanylbenzamide is CC(=O)Nc1cccc(C(=O)NCCNC(=O)c2ccccc2S)c1.
What is the InChIKey of N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-sulfanylbenzamide?
The InChIKey is HXQKJCYKPYXQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-12(22)21-14-6-4-5-13(11-14)17(23)19-9-10-20-18(24)15-7-2-3-8-16(15)25/h2-8,11,25H,9-10H2,1H3,(H,19,23)(H,20,24)(H,21,22).
What are the key properties of N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-sulfanylbenzamide?
N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-sulfanylbenzamide has a molecular weight of 357.44 g/mol, XLogP of 2.09, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-sulfanylbenzamide is sourced from PubChem (CID 108541848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).