5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide

C26H28F3N5O3S2 — CID 87332166

IUPAC5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C26H28F3N5O3S2/c1-17(35)9-5-3-8-12-19(25-30-16-20(31-25)18-10-6-4-7-11-18)33-39(36,37)24-14-13-22(38-24)21-15-23(26(27,28)29)32-34(21)2/h4,6-7,10-11,13-16,19,33H,3,5,8-9,12H2,1-2H3,(H,30,31)/t19-/m0/s1
InChIKeyRZSVSRWHTWDQMC-IBGZPJMESA-N
MW579.67 g/mol
LogP6.12
Rot. Bonds12

About 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide

5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide (PubChem CID 87332166) has the molecular formula C26H28F3N5O3S2 and a molecular weight of 579.67 g/mol. Its IUPAC name is 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide
PubChem CID87332166
Molecular FormulaC26H28F3N5O3S2
Molecular Weight579.67 g/mol
Exact Mass579.16
IUPAC Name5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide
SMILESCC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C26H28F3N5O3S2/c1-17(35)9-5-3-8-12-19(25-30-16-20(31-25)18-10-6-4-7-11-18)33-39(36,37)24-14-13-22(38-24)21-15-23(26(27,28)29)32-34(21)2/h4,6-7,10-11,13-16,19,33H,3,5,8-9,12H2,1-2H3,(H,30,31)/t19-/m0/s1
InChIKeyRZSVSRWHTWDQMC-IBGZPJMESA-N
XLogP6.12
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.67
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)thiophene-2-sulfonamide
CID 59506845
1-(2-Imidazol-1-ylethyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
CID 59632338
2,6-difluoro-N-[5-(5-thiophen-3-yl-1H-imidazol-2-yl)-1H-pyrazol-4-yl]benzamide
CID 136035200
bis(2,2,2-trifluoroacetic acid);1,3,5-trimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyrazole-4-sulfonamide
CID 171927276
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1-benzothiophene-3-sulfonamide;2,2,2-trifluoroacetic acid
CID 171928528
2,4-dimethyl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1,3-thiazole-5-sulfonamide;2,2,2-trifluoroacetic acid
CID 171928567
5-chloro-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 171928654
5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 171928659
5-(2-methyl-1,3-thiazol-4-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 171928661
1-(difluoromethyl)-N-[(4-fluorophenyl)-(1H-imidazol-2-yl)methyl]-N,5-dimethylpyrazole-4-sulfonamide
CID 167824405
[(3R)-3-methyl-4-[5-[1-(5-methyl-1H-imidazol-2-yl)triazol-4-yl]thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone
CID 24992867
1H-imidazol-2-yl-[3-(1-methylpyrazol-3-yl)-5-thiophen-3-ylphenyl]methanone
CID 49785636

Frequently Asked Questions

What is the IUPAC name of 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide?
The IUPAC name of 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide (CID 87332166) is 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide is CC(=O)CCCCC[C@H](NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1)c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide?
The InChIKey is RZSVSRWHTWDQMC-IBGZPJMESA-N. The full InChI is InChI=1S/C26H28F3N5O3S2/c1-17(35)9-5-3-8-12-19(25-30-16-20(31-25)18-10-6-4-7-11-18)33-39(36,37)24-14-13-22(38-24)21-15-23(26(27,28)29)32-34(21)2/h4,6-7,10-11,13-16,19,33H,3,5,8-9,12H2,1-2H3,(H,30,31)/t19-/m0/s1.
What are the key properties of 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide?
5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide has a molecular weight of 579.67 g/mol, XLogP of 6.12, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]thiophene-2-sulfonamide is sourced from PubChem (CID 87332166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).