N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]propane-1-sulfonamide

C13H24N2O2S2 — CID 110289740

IUPACN-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC(CC(C)C)c1nc(C)c(C)s1
InChIInChI=1S/C13H24N2O2S2/c1-6-7-19(16,17)15-12(8-9(2)3)13-14-10(4)11(5)18-13/h9,12,15H,6-8H2,1-5H3
InChIKeyNJBOPDIEAJRDLH-UHFFFAOYSA-N
MW304.48 g/mol
LogP3.18
Rot. Bonds7

About N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]propane-1-sulfonamide

N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]propane-1-sulfonamide (PubChem CID 110289740) has the molecular formula C13H24N2O2S2 and a molecular weight of 304.48 g/mol. Its IUPAC name is N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]propane-1-sulfonamide
PubChem CID110289740
Molecular FormulaC13H24N2O2S2
Molecular Weight304.48 g/mol
Exact Mass304.13
IUPAC NameN-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC(CC(C)C)c1nc(C)c(C)s1
InChIInChI=1S/C13H24N2O2S2/c1-6-7-19(16,17)15-12(8-9(2)3)13-14-10(4)11(5)18-13/h9,12,15H,6-8H2,1-5H3
InChIKeyNJBOPDIEAJRDLH-UHFFFAOYSA-N
XLogP3.18
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]propane-1-sulfonamide?
The IUPAC name of N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]propane-1-sulfonamide (CID 110289740) is N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]propane-1-sulfonamide.
What is the SMILES notation for N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]propane-1-sulfonamide?
The canonical SMILES for N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]propane-1-sulfonamide is CCCS(=O)(=O)NC(CC(C)C)c1nc(C)c(C)s1.
What is the InChIKey of N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]propane-1-sulfonamide?
The InChIKey is NJBOPDIEAJRDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S2/c1-6-7-19(16,17)15-12(8-9(2)3)13-14-10(4)11(5)18-13/h9,12,15H,6-8H2,1-5H3.
What are the key properties of N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]propane-1-sulfonamide?
N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]propane-1-sulfonamide has a molecular weight of 304.48 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]propane-1-sulfonamide is sourced from PubChem (CID 110289740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).