N-methyl-N-(3,5,5-trimethyl-4-oxohexyl)propane-2-sulfonamide

C13H27NO3S — CID 170264785

IUPACN-methyl-N-(3,5,5-trimethyl-4-oxohexyl)propane-2-sulfonamide
SMILESCC(CCN(C)S(=O)(=O)C(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C13H27NO3S/c1-10(2)18(16,17)14(7)9-8-11(3)12(15)13(4,5)6/h10-11H,8-9H2,1-7H3
InChIKeyYLISZAJDOYBMOD-UHFFFAOYSA-N
MW277.43 g/mol
LogP2.30
Rot. Bonds6

About N-methyl-N-(3,5,5-trimethyl-4-oxohexyl)propane-2-sulfonamide

N-methyl-N-(3,5,5-trimethyl-4-oxohexyl)propane-2-sulfonamide (PubChem CID 170264785) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is N-methyl-N-(3,5,5-trimethyl-4-oxohexyl)propane-2-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-(3,5,5-trimethyl-4-oxohexyl)propane-2-sulfonamide
PubChem CID170264785
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC NameN-methyl-N-(3,5,5-trimethyl-4-oxohexyl)propane-2-sulfonamide
SMILESCC(CCN(C)S(=O)(=O)C(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C13H27NO3S/c1-10(2)18(16,17)14(7)9-8-11(3)12(15)13(4,5)6/h10-11H,8-9H2,1-7H3
InChIKeyYLISZAJDOYBMOD-UHFFFAOYSA-N
XLogP2.30
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5,7,7-trimethyloctane-2,6-dione
CID 87142826
(3S)-N-[2-(dimethylamino)ethyl]-N,3,5,5-tetramethyl-4-oxohexanamide
CID 58165945
ethene;2,2,4-trimethyloctan-3-one
CID 162023724
methyl 2-[methyl(propan-2-ylsulfonyl)amino]acetate
CID 60865310
8-methoxy-2,2,4-trimethyloctan-3-one
CID 135139725
N-methyl-N-(2-methylprop-2-enyl)propane-2-sulfonamide
CID 115886928
(5R)-5,7,7-trimethyl-1-[(2-methylpropan-2-yl)oxy]octane-2,6-dione
CID 163595845
2-[tert-butyl(propan-2-ylsulfonyl)amino]acetic acid
CID 79268548
lithium 2,2,6,6-tetramethyl-3,5-dioxoheptan-4-olate
CID 102304336
2,2,4-trimethylhept-6-en-3-one
CID 130027108
2-[methyl(3,3,3-trifluoropropyl)sulfamoyl]propanamide
CID 154307719
N,N-dimethyl-2-[propan-2-ylsulfonyl(2,2,2-trifluoroethyl)amino]acetamide
CID 64584364

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(3,5,5-trimethyl-4-oxohexyl)propane-2-sulfonamide?
The IUPAC name of N-methyl-N-(3,5,5-trimethyl-4-oxohexyl)propane-2-sulfonamide (CID 170264785) is N-methyl-N-(3,5,5-trimethyl-4-oxohexyl)propane-2-sulfonamide.
What is the SMILES notation for N-methyl-N-(3,5,5-trimethyl-4-oxohexyl)propane-2-sulfonamide?
The canonical SMILES for N-methyl-N-(3,5,5-trimethyl-4-oxohexyl)propane-2-sulfonamide is CC(CCN(C)S(=O)(=O)C(C)C)C(=O)C(C)(C)C.
What is the InChIKey of N-methyl-N-(3,5,5-trimethyl-4-oxohexyl)propane-2-sulfonamide?
The InChIKey is YLISZAJDOYBMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-10(2)18(16,17)14(7)9-8-11(3)12(15)13(4,5)6/h10-11H,8-9H2,1-7H3.
What are the key properties of N-methyl-N-(3,5,5-trimethyl-4-oxohexyl)propane-2-sulfonamide?
N-methyl-N-(3,5,5-trimethyl-4-oxohexyl)propane-2-sulfonamide has a molecular weight of 277.43 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(3,5,5-trimethyl-4-oxohexyl)propane-2-sulfonamide is sourced from PubChem (CID 170264785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).