N-(2-methylsulfanylpropyl)-3-propanoylbenzenesulfonamide

C13H19NO3S2 — CID 115756365

IUPACN-(2-methylsulfanylpropyl)-3-propanoylbenzenesulfonamide
SMILESCCC(=O)c1cccc(S(=O)(=O)NCC(C)SC)c1
InChIInChI=1S/C13H19NO3S2/c1-4-13(15)11-6-5-7-12(8-11)19(16,17)14-9-10(2)18-3/h5-8,10,14H,4,9H2,1-3H3
InChIKeyQYAQNUKVZAESIG-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.31
Rot. Bonds7

About N-(2-methylsulfanylpropyl)-3-propanoylbenzenesulfonamide

N-(2-methylsulfanylpropyl)-3-propanoylbenzenesulfonamide (PubChem CID 115756365) has the molecular formula C13H19NO3S2 and a molecular weight of 301.43 g/mol. Its IUPAC name is N-(2-methylsulfanylpropyl)-3-propanoylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-methylsulfanylpropyl)-3-propanoylbenzenesulfonamide
PubChem CID115756365
Molecular FormulaC13H19NO3S2
Molecular Weight301.43 g/mol
Exact Mass301.08
IUPAC NameN-(2-methylsulfanylpropyl)-3-propanoylbenzenesulfonamide
SMILESCCC(=O)c1cccc(S(=O)(=O)NCC(C)SC)c1
InChIInChI=1S/C13H19NO3S2/c1-4-13(15)11-6-5-7-12(8-11)19(16,17)14-9-10(2)18-3/h5-8,10,14H,4,9H2,1-3H3
InChIKeyQYAQNUKVZAESIG-UHFFFAOYSA-N
XLogP2.31
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(2-methylsulfanylpropyl)-3-propanoylbenzenesulfonamide 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-methylbutyl)-3-propanoylbenzenesulfonamide
CID 62691641
N-(2,2-difluoroethyl)-3-propanoylbenzenesulfonamide
CID 115282992
N-(3,3-difluoro-2-hydroxypropyl)-3-propanoylbenzenesulfonamide
CID 103836741
4-methyl-2-[[(3-propanoylphenyl)sulfonylamino]methyl]pentanoic acid
CID 120660695
3-propanoyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103833970
3-propanoyl-N-(2,2,3-trimethylbutyl)benzenesulfonamide
CID 102609392
N-(3-ethylpentan-3-yl)-3-propanoylbenzenesulfonamide
CID 65042545
N-[2-(methylamino)ethyl]-3-propanoylbenzenesulfonamide;hydrochloride
CID 119973412
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-propanoylbenzenesulfonamide
CID 103834766
N-[2-(dimethylamino)ethyl]-3-propanoylbenzenesulfonamide
CID 39384795
N-(3-methylbut-2-enyl)-3-propanoylbenzenesulfonamide
CID 103526960
3-[(3-propanoylphenyl)sulfonylamino]propanamide
CID 60873632

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylpropyl)-3-propanoylbenzenesulfonamide?
The IUPAC name of N-(2-methylsulfanylpropyl)-3-propanoylbenzenesulfonamide (CID 115756365) is N-(2-methylsulfanylpropyl)-3-propanoylbenzenesulfonamide.
What is the SMILES notation for N-(2-methylsulfanylpropyl)-3-propanoylbenzenesulfonamide?
The canonical SMILES for N-(2-methylsulfanylpropyl)-3-propanoylbenzenesulfonamide is CCC(=O)c1cccc(S(=O)(=O)NCC(C)SC)c1.
What is the InChIKey of N-(2-methylsulfanylpropyl)-3-propanoylbenzenesulfonamide?
The InChIKey is QYAQNUKVZAESIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S2/c1-4-13(15)11-6-5-7-12(8-11)19(16,17)14-9-10(2)18-3/h5-8,10,14H,4,9H2,1-3H3.
What are the key properties of N-(2-methylsulfanylpropyl)-3-propanoylbenzenesulfonamide?
N-(2-methylsulfanylpropyl)-3-propanoylbenzenesulfonamide has a molecular weight of 301.43 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylpropyl)-3-propanoylbenzenesulfonamide is sourced from PubChem (CID 115756365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).