N-[2-[2-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetyl]phenyl]methanesulfonamide

C17H15F3N2O4S2 — CID 58237865

IUPACN-[2-[2-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1C(=O)C/N=C(\CC(=O)c1cccs1)C(F)(F)F
InChIInChI=1S/C17H15F3N2O4S2/c1-28(25,26)22-12-6-3-2-5-11(12)14(24)10-21-16(17(18,19)20)9-13(23)15-7-4-8-27-15/h2-8,22H,9-10H2,1H3/b21-16+
InChIKeyYEVVXLWRWGPRRR-LTGZKZEYSA-N
MW432.45 g/mol
LogP3.58
Rot. Bonds8

About N-[2-[2-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetyl]phenyl]methanesulfonamide

N-[2-[2-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetyl]phenyl]methanesulfonamide (PubChem CID 58237865) has the molecular formula C17H15F3N2O4S2 and a molecular weight of 432.45 g/mol. Its IUPAC name is N-[2-[2-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetyl]phenyl]methanesulfonamide
PubChem CID58237865
Molecular FormulaC17H15F3N2O4S2
Molecular Weight432.45 g/mol
Exact Mass432.04
IUPAC NameN-[2-[2-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1C(=O)C/N=C(\CC(=O)c1cccs1)C(F)(F)F
InChIInChI=1S/C17H15F3N2O4S2/c1-28(25,26)22-12-6-3-2-5-11(12)14(24)10-21-16(17(18,19)20)9-13(23)15-7-4-8-27-15/h2-8,22H,9-10H2,1H3/b21-16+
InChIKeyYEVVXLWRWGPRRR-LTGZKZEYSA-N
XLogP3.58
TPSA92.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(thiophene-2-carbonyl)phenyl]methanesulfonamide
CID 11140539
2-chloro-N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]benzamide
CID 5161810
2-methyl-N-[(Z)-(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]propanamide
CID 6116976
tert-butyl N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]carbamate
CID 3131610
4-[2-(methanesulfonamido)phenyl]-4-oxobutanoic acid
CID 154453322
2-methylsulfonyl-1-thiophen-2-ylethanone
CID 4253076
N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]-1-benzothiophene-2-carboxamide
CID 123536512
2-(methanesulfonamido)-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 39584251
1-(2-sulfanylphenyl)-3-thiophen-2-ylpropane-1,3-dione
CID 154715547
N-[3-(methanesulfonamido)phenyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 30806579
3-chloro-N-[(Z)-(4,4-difluoro-1-oxo-1-thiophen-2-ylpentan-3-ylidene)amino]-1-benzothiophene-2-carboxamide
CID 172959957
N-[1-[[2-(methanesulfonamido)phenyl]methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55723714

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[2-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetyl]phenyl]methanesulfonamide (CID 58237865) is N-[2-[2-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[2-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccccc1C(=O)C/N=C(\CC(=O)c1cccs1)C(F)(F)F.
What is the InChIKey of N-[2-[2-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetyl]phenyl]methanesulfonamide?
The InChIKey is YEVVXLWRWGPRRR-LTGZKZEYSA-N. The full InChI is InChI=1S/C17H15F3N2O4S2/c1-28(25,26)22-12-6-3-2-5-11(12)14(24)10-21-16(17(18,19)20)9-13(23)15-7-4-8-27-15/h2-8,22H,9-10H2,1H3/b21-16+.
What are the key properties of N-[2-[2-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetyl]phenyl]methanesulfonamide?
N-[2-[2-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetyl]phenyl]methanesulfonamide has a molecular weight of 432.45 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]acetyl]phenyl]methanesulfonamide is sourced from PubChem (CID 58237865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).