N-[(2S)-1-[2-(4,6-dimethylpyrimidin-2-yl)hydrazinyl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide

C16H18F3N5O3S — CID 30132868

IUPACN-[(2S)-1-[2-(4,6-dimethylpyrimidin-2-yl)hydrazinyl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCc1cc(C)nc(NNC(=O)[C@H](C)NS(=O)(=O)c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C16H18F3N5O3S/c1-9-8-10(2)21-15(20-9)23-22-14(25)11(3)24-28(26,27)13-7-5-4-6-12(13)16(17,18)19/h4-8,11,24H,1-3H3,(H,22,25)(H,20,21,23)/t11-/m0/s1
InChIKeyPJYXBJPDSVCSIN-NSHDSACASA-N
MW417.41 g/mol
LogP1.92
Rot. Bonds6

About N-[(2S)-1-[2-(4,6-dimethylpyrimidin-2-yl)hydrazinyl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide

N-[(2S)-1-[2-(4,6-dimethylpyrimidin-2-yl)hydrazinyl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 30132868) has the molecular formula C16H18F3N5O3S and a molecular weight of 417.41 g/mol. Its IUPAC name is N-[(2S)-1-[2-(4,6-dimethylpyrimidin-2-yl)hydrazinyl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(4,6-dimethylpyrimidin-2-yl)hydrazinyl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID30132868
Molecular FormulaC16H18F3N5O3S
Molecular Weight417.41 g/mol
Exact Mass417.11
IUPAC NameN-[(2S)-1-[2-(4,6-dimethylpyrimidin-2-yl)hydrazinyl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCc1cc(C)nc(NNC(=O)[C@H](C)NS(=O)(=O)c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C16H18F3N5O3S/c1-9-8-10(2)21-15(20-9)23-22-14(25)11(3)24-28(26,27)13-7-5-4-6-12(13)16(17,18)19/h4-8,11,24H,1-3H3,(H,22,25)(H,20,21,23)/t11-/m0/s1
InChIKeyPJYXBJPDSVCSIN-NSHDSACASA-N
XLogP1.92
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylurea
CID 1278810
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N-[(2S)-1-[2-(4-fluorobenzoyl)hydrazinyl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 55935778
N-[(4-methylphenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
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(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(2,4,6-trimethylphenyl)ethyl]propanamide
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(2S)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
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CID 42895522
(2S)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 37244583
(2S)-N-[1-(4-sulfamoylphenyl)ethyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 55936658
(2S)-N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(4,6-dimethylpyrimidin-2-yl)hydrazinyl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(2S)-1-[2-(4,6-dimethylpyrimidin-2-yl)hydrazinyl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 30132868) is N-[(2S)-1-[2-(4,6-dimethylpyrimidin-2-yl)hydrazinyl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-[2-(4,6-dimethylpyrimidin-2-yl)hydrazinyl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(2S)-1-[2-(4,6-dimethylpyrimidin-2-yl)hydrazinyl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide is Cc1cc(C)nc(NNC(=O)[C@H](C)NS(=O)(=O)c2ccccc2C(F)(F)F)n1.
What is the InChIKey of N-[(2S)-1-[2-(4,6-dimethylpyrimidin-2-yl)hydrazinyl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is PJYXBJPDSVCSIN-NSHDSACASA-N. The full InChI is InChI=1S/C16H18F3N5O3S/c1-9-8-10(2)21-15(20-9)23-22-14(25)11(3)24-28(26,27)13-7-5-4-6-12(13)16(17,18)19/h4-8,11,24H,1-3H3,(H,22,25)(H,20,21,23)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(4,6-dimethylpyrimidin-2-yl)hydrazinyl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
N-[(2S)-1-[2-(4,6-dimethylpyrimidin-2-yl)hydrazinyl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 417.41 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(4,6-dimethylpyrimidin-2-yl)hydrazinyl]-1-oxopropan-2-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 30132868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).