2-methyl-N-(oxan-4-yl)-3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]butane-2-sulfonamide

C16H21F3N2O4S — CID 59634334

IUPAC2-methyl-N-(oxan-4-yl)-3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]butane-2-sulfonamide
SMILESCC(C)(C(=O)Cc1ccc(C(F)(F)F)cn1)S(=O)(=O)NC1CCOCC1
InChIInChI=1S/C16H21F3N2O4S/c1-15(2,26(23,24)21-12-5-7-25-8-6-12)14(22)9-13-4-3-11(10-20-13)16(17,18)19/h3-4,10,12,21H,5-9H2,1-2H3
InChIKeyYLACYQJXPVHBOI-UHFFFAOYSA-N
MW394.42 g/mol
LogP2.09
Rot. Bonds6

About 2-methyl-N-(oxan-4-yl)-3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]butane-2-sulfonamide

2-methyl-N-(oxan-4-yl)-3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]butane-2-sulfonamide (PubChem CID 59634334) has the molecular formula C16H21F3N2O4S and a molecular weight of 394.42 g/mol. Its IUPAC name is 2-methyl-N-(oxan-4-yl)-3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]butane-2-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-(oxan-4-yl)-3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]butane-2-sulfonamide
PubChem CID59634334
Molecular FormulaC16H21F3N2O4S
Molecular Weight394.42 g/mol
Exact Mass394.12
IUPAC Name2-methyl-N-(oxan-4-yl)-3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]butane-2-sulfonamide
SMILESCC(C)(C(=O)Cc1ccc(C(F)(F)F)cn1)S(=O)(=O)NC1CCOCC1
InChIInChI=1S/C16H21F3N2O4S/c1-15(2,26(23,24)21-12-5-7-25-8-6-12)14(22)9-13-4-3-11(10-20-13)16(17,18)19/h3-4,10,12,21H,5-9H2,1-2H3
InChIKeyYLACYQJXPVHBOI-UHFFFAOYSA-N
XLogP2.09
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-N-(oxan-4-yl)-3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]butane-2-sulfonamide with MolForge

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Related Compounds

4-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-N-(oxan-4-yl)-3-oxobutane-2-sulfonamide
CID 59634246
3-(cyclohexylamino)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 58374277
3-methyl-3-(propan-2-ylamino)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 58374265
3-(cyclobutylmethylsulfanyl)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 58287549
1-[(2S)-piperidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 58563887
N-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 133311693
4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 12035528
N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]acetamide
CID 154512497
1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 58144853
tert-butyl (2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate
CID 58563799
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methyl-3-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-one
CID 58198447
N-ethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methylsulfonyl]propanamide
CID 167780681

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(oxan-4-yl)-3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]butane-2-sulfonamide?
The IUPAC name of 2-methyl-N-(oxan-4-yl)-3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]butane-2-sulfonamide (CID 59634334) is 2-methyl-N-(oxan-4-yl)-3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]butane-2-sulfonamide.
What is the SMILES notation for 2-methyl-N-(oxan-4-yl)-3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]butane-2-sulfonamide?
The canonical SMILES for 2-methyl-N-(oxan-4-yl)-3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]butane-2-sulfonamide is CC(C)(C(=O)Cc1ccc(C(F)(F)F)cn1)S(=O)(=O)NC1CCOCC1.
What is the InChIKey of 2-methyl-N-(oxan-4-yl)-3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]butane-2-sulfonamide?
The InChIKey is YLACYQJXPVHBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O4S/c1-15(2,26(23,24)21-12-5-7-25-8-6-12)14(22)9-13-4-3-11(10-20-13)16(17,18)19/h3-4,10,12,21H,5-9H2,1-2H3.
What are the key properties of 2-methyl-N-(oxan-4-yl)-3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]butane-2-sulfonamide?
2-methyl-N-(oxan-4-yl)-3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]butane-2-sulfonamide has a molecular weight of 394.42 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(oxan-4-yl)-3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]butane-2-sulfonamide is sourced from PubChem (CID 59634334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).