N-[2-(3-methylbutanoylamino)ethyl]-2-sulfanylbenzamide

C14H20N2O2S — CID 108538517

IUPACN-[2-(3-methylbutanoylamino)ethyl]-2-sulfanylbenzamide
SMILESCC(C)CC(=O)NCCNC(=O)c1ccccc1S
InChIInChI=1S/C14H20N2O2S/c1-10(2)9-13(17)15-7-8-16-14(18)11-5-3-4-6-12(11)19/h3-6,10,19H,7-9H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyNQYVDVDCUGTTOB-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.87
Rot. Bonds6

About N-[2-(3-methylbutanoylamino)ethyl]-2-sulfanylbenzamide

N-[2-(3-methylbutanoylamino)ethyl]-2-sulfanylbenzamide (PubChem CID 108538517) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is N-[2-(3-methylbutanoylamino)ethyl]-2-sulfanylbenzamide.

Molecular Properties

Compound NameN-[2-(3-methylbutanoylamino)ethyl]-2-sulfanylbenzamide
PubChem CID108538517
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC NameN-[2-(3-methylbutanoylamino)ethyl]-2-sulfanylbenzamide
SMILESCC(C)CC(=O)NCCNC(=O)c1ccccc1S
InChIInChI=1S/C14H20N2O2S/c1-10(2)9-13(17)15-7-8-16-14(18)11-5-3-4-6-12(11)19/h3-6,10,19H,7-9H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyNQYVDVDCUGTTOB-UHFFFAOYSA-N
XLogP1.87
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(3-methylbutanoylamino)ethyl]-2-sulfanylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[(2-methoxyacetyl)amino]ethyl]-2-sulfanylbenzamide
CID 108542258
N-[2-(3-phenylpropanoylamino)ethyl]-2-sulfanylbenzamide
CID 108542237
N-(4-hydroxypentyl)-2-sulfanylbenzamide
CID 106137767
N-[2-(ethylsulfonylamino)ethyl]-2-sulfanylbenzamide
CID 108573441
N-(3-phenylbutyl)-2-sulfanylbenzamide
CID 107028920
N-[2-(3-aminobutanoylamino)ethyl]-2-fluorobenzamide;hydrochloride
CID 119742068
3,4,5-trihydroxy-N-[2-[(2-sulfanylbenzoyl)amino]ethyl]benzamide
CID 108540134
N-[2-(dimethylsulfamoyl)ethyl]-2-sulfanylbenzamide
CID 106340126
N-[2-(3-methylbutanoylamino)ethyl]furan-2-carboxamide
CID 40605624
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-sulfanylbenzamide
CID 108541230
tert-butyl N-[3-oxo-3-[3-[(2-sulfanylbenzoyl)amino]propylamino]propyl]carbamate
CID 108921617
2-sulfanyl-N-[6-[1-(2-sulfanylphenyl)ethenylamino]hexyl]benzamide
CID 126714257

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylbutanoylamino)ethyl]-2-sulfanylbenzamide?
The IUPAC name of N-[2-(3-methylbutanoylamino)ethyl]-2-sulfanylbenzamide (CID 108538517) is N-[2-(3-methylbutanoylamino)ethyl]-2-sulfanylbenzamide.
What is the SMILES notation for N-[2-(3-methylbutanoylamino)ethyl]-2-sulfanylbenzamide?
The canonical SMILES for N-[2-(3-methylbutanoylamino)ethyl]-2-sulfanylbenzamide is CC(C)CC(=O)NCCNC(=O)c1ccccc1S.
What is the InChIKey of N-[2-(3-methylbutanoylamino)ethyl]-2-sulfanylbenzamide?
The InChIKey is NQYVDVDCUGTTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-10(2)9-13(17)15-7-8-16-14(18)11-5-3-4-6-12(11)19/h3-6,10,19H,7-9H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of N-[2-(3-methylbutanoylamino)ethyl]-2-sulfanylbenzamide?
N-[2-(3-methylbutanoylamino)ethyl]-2-sulfanylbenzamide has a molecular weight of 280.39 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylbutanoylamino)ethyl]-2-sulfanylbenzamide is sourced from PubChem (CID 108538517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).