2-methyl-N-[3-(2-methylsulfonyl-1,3-thiazol-5-yl)propyl]propane-2-sulfinamide

C11H20N2O3S3 — CID 77247977

IUPAC2-methyl-N-[3-(2-methylsulfonyl-1,3-thiazol-5-yl)propyl]propane-2-sulfinamide
SMILESCC(C)(C)S(=O)NCCCc1cnc(S(C)(=O)=O)s1
InChIInChI=1S/C11H20N2O3S3/c1-11(2,3)18(14)13-7-5-6-9-8-12-10(17-9)19(4,15)16/h8,13H,5-7H2,1-4H3
InChIKeyINTBMOBOXWSQND-UHFFFAOYSA-N
MW324.49 g/mol
LogP1.53
Rot. Bonds6

About 2-methyl-N-[3-(2-methylsulfonyl-1,3-thiazol-5-yl)propyl]propane-2-sulfinamide

2-methyl-N-[3-(2-methylsulfonyl-1,3-thiazol-5-yl)propyl]propane-2-sulfinamide (PubChem CID 77247977) has the molecular formula C11H20N2O3S3 and a molecular weight of 324.49 g/mol. Its IUPAC name is 2-methyl-N-[3-(2-methylsulfonyl-1,3-thiazol-5-yl)propyl]propane-2-sulfinamide.

Molecular Properties

Compound Name2-methyl-N-[3-(2-methylsulfonyl-1,3-thiazol-5-yl)propyl]propane-2-sulfinamide
PubChem CID77247977
Molecular FormulaC11H20N2O3S3
Molecular Weight324.49 g/mol
Exact Mass324.06
IUPAC Name2-methyl-N-[3-(2-methylsulfonyl-1,3-thiazol-5-yl)propyl]propane-2-sulfinamide
SMILESCC(C)(C)S(=O)NCCCc1cnc(S(C)(=O)=O)s1
InChIInChI=1S/C11H20N2O3S3/c1-11(2,3)18(14)13-7-5-6-9-8-12-10(17-9)19(4,15)16/h8,13H,5-7H2,1-4H3
InChIKeyINTBMOBOXWSQND-UHFFFAOYSA-N
XLogP1.53
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-(2-methylsulfonyl-1,3-thiazol-5-yl)propyl]propane-2-sulfinamide?
The IUPAC name of 2-methyl-N-[3-(2-methylsulfonyl-1,3-thiazol-5-yl)propyl]propane-2-sulfinamide (CID 77247977) is 2-methyl-N-[3-(2-methylsulfonyl-1,3-thiazol-5-yl)propyl]propane-2-sulfinamide.
What is the SMILES notation for 2-methyl-N-[3-(2-methylsulfonyl-1,3-thiazol-5-yl)propyl]propane-2-sulfinamide?
The canonical SMILES for 2-methyl-N-[3-(2-methylsulfonyl-1,3-thiazol-5-yl)propyl]propane-2-sulfinamide is CC(C)(C)S(=O)NCCCc1cnc(S(C)(=O)=O)s1.
What is the InChIKey of 2-methyl-N-[3-(2-methylsulfonyl-1,3-thiazol-5-yl)propyl]propane-2-sulfinamide?
The InChIKey is INTBMOBOXWSQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S3/c1-11(2,3)18(14)13-7-5-6-9-8-12-10(17-9)19(4,15)16/h8,13H,5-7H2,1-4H3.
What are the key properties of 2-methyl-N-[3-(2-methylsulfonyl-1,3-thiazol-5-yl)propyl]propane-2-sulfinamide?
2-methyl-N-[3-(2-methylsulfonyl-1,3-thiazol-5-yl)propyl]propane-2-sulfinamide has a molecular weight of 324.49 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-(2-methylsulfonyl-1,3-thiazol-5-yl)propyl]propane-2-sulfinamide is sourced from PubChem (CID 77247977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).