N-methyl-2-[3-methyl-1-[(4-methylphenyl)sulfinylamino]butyl]-1,3-dithiolane-2-carboxamide

C17H26N2O2S3 — CID 75077800

IUPACN-methyl-2-[3-methyl-1-[(4-methylphenyl)sulfinylamino]butyl]-1,3-dithiolane-2-carboxamide
SMILESCNC(=O)C1(C(CC(C)C)NS(=O)c2ccc(C)cc2)SCCS1
InChIInChI=1S/C17H26N2O2S3/c1-12(2)11-15(17(16(20)18-4)22-9-10-23-17)19-24(21)14-7-5-13(3)6-8-14/h5-8,12,15,19H,9-11H2,1-4H3,(H,18,20)
InChIKeyUZCWCKNRHPDWJJ-UHFFFAOYSA-N
MW386.61 g/mol
LogP2.94
Rot. Bonds7

About N-methyl-2-[3-methyl-1-[(4-methylphenyl)sulfinylamino]butyl]-1,3-dithiolane-2-carboxamide

N-methyl-2-[3-methyl-1-[(4-methylphenyl)sulfinylamino]butyl]-1,3-dithiolane-2-carboxamide (PubChem CID 75077800) has the molecular formula C17H26N2O2S3 and a molecular weight of 386.61 g/mol. Its IUPAC name is N-methyl-2-[3-methyl-1-[(4-methylphenyl)sulfinylamino]butyl]-1,3-dithiolane-2-carboxamide.

Molecular Properties

Compound NameN-methyl-2-[3-methyl-1-[(4-methylphenyl)sulfinylamino]butyl]-1,3-dithiolane-2-carboxamide
PubChem CID75077800
Molecular FormulaC17H26N2O2S3
Molecular Weight386.61 g/mol
Exact Mass386.12
IUPAC NameN-methyl-2-[3-methyl-1-[(4-methylphenyl)sulfinylamino]butyl]-1,3-dithiolane-2-carboxamide
SMILESCNC(=O)C1(C(CC(C)C)NS(=O)c2ccc(C)cc2)SCCS1
InChIInChI=1S/C17H26N2O2S3/c1-12(2)11-15(17(16(20)18-4)22-9-10-23-17)19-24(21)14-7-5-13(3)6-8-14/h5-8,12,15,19H,9-11H2,1-4H3,(H,18,20)
InChIKeyUZCWCKNRHPDWJJ-UHFFFAOYSA-N
XLogP2.94
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.61
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-methyl-2-[3-methyl-1-[(4-methylphenyl)sulfinylamino]butyl]-1,3-dithiolane-2-carboxamide 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-cyclohexyl-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 4555096
N-[2-(4-{[(1,1-dioxidotetrahydro-3-thienyl)(methyl)amino]sulfonyl}phenyl)ethyl]acetamide
CID 2971650
1-(Toluene-4-sulfonyl)-piperidine-4-carboxylic acid [(S)-1-(1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-ylcarbamoyl)-ethyl]-amide
CID 9550038
4-methyl-N-[3-(methylthio)-1-(pyrrolidine-1-carbonyl)propyl]benzenesulfonamide
CID 16300538
N-cycloheptyl-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 24980206
N-(1,1-dioxidotetrahydro-3-thienyl)-1-(phenylsulfonyl)-3-piperidinecarboxamide
CID 3637244
N-(11-Dioxo-1lambda6-thiolan-3-YL)-3-[1-(4-methylbenzenesulfonyl)piperidin-3-YL]propanamide
CID 91903753
3-[1-(Benzenesulfonyl)piperidin-3-YL]-N-(11-dioxo-1lambda6-thiolan-3-YL)propanamide
CID 91903755
3-[1-(Benzenesulfonyl)piperidin-4-YL]-N-(11-dioxo-1lambda6-thiolan-3-YL)propanamide
CID 91903798
N-(11-Dioxo-1lambda6-thiolan-3-YL)-3-[1-(2-methylbenzenesulfonyl)piperidin-4-YL]propanamide
CID 91903801
N-(11-Dioxo-1lambda6-thiolan-3-YL)-3-[1-(4-methylbenzenesulfonyl)piperidin-4-YL]propanamide
CID 91903803
N-[[4-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]sulfamoyl]phenyl]methyl]acetamide
CID 129518383

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[3-methyl-1-[(4-methylphenyl)sulfinylamino]butyl]-1,3-dithiolane-2-carboxamide?
The IUPAC name of N-methyl-2-[3-methyl-1-[(4-methylphenyl)sulfinylamino]butyl]-1,3-dithiolane-2-carboxamide (CID 75077800) is N-methyl-2-[3-methyl-1-[(4-methylphenyl)sulfinylamino]butyl]-1,3-dithiolane-2-carboxamide.
What is the SMILES notation for N-methyl-2-[3-methyl-1-[(4-methylphenyl)sulfinylamino]butyl]-1,3-dithiolane-2-carboxamide?
The canonical SMILES for N-methyl-2-[3-methyl-1-[(4-methylphenyl)sulfinylamino]butyl]-1,3-dithiolane-2-carboxamide is CNC(=O)C1(C(CC(C)C)NS(=O)c2ccc(C)cc2)SCCS1.
What is the InChIKey of N-methyl-2-[3-methyl-1-[(4-methylphenyl)sulfinylamino]butyl]-1,3-dithiolane-2-carboxamide?
The InChIKey is UZCWCKNRHPDWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S3/c1-12(2)11-15(17(16(20)18-4)22-9-10-23-17)19-24(21)14-7-5-13(3)6-8-14/h5-8,12,15,19H,9-11H2,1-4H3,(H,18,20).
What are the key properties of N-methyl-2-[3-methyl-1-[(4-methylphenyl)sulfinylamino]butyl]-1,3-dithiolane-2-carboxamide?
N-methyl-2-[3-methyl-1-[(4-methylphenyl)sulfinylamino]butyl]-1,3-dithiolane-2-carboxamide has a molecular weight of 386.61 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[3-methyl-1-[(4-methylphenyl)sulfinylamino]butyl]-1,3-dithiolane-2-carboxamide is sourced from PubChem (CID 75077800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).