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

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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).