3-[(2-fluoro-4-pyridin-4-ylphenyl)sulfonylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid

C23H21F4N3O5S — CID 117077893

IUPAC3-[(2-fluoro-4-pyridin-4-ylphenyl)sulfonylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)c1cccc(NS(=O)(=O)c2ccc(-c3ccncc3)cc2F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20FN3O3S.C2HF3O2/c1-14(2)24-21(26)17-4-3-5-18(12-17)25-29(27,28)20-7-6-16(13-19(20)22)15-8-10-23-11-9-15;3-2(4,5)1(6)7/h3-14,25H,1-2H3,(H,24,26);(H,6,7)
InChIKeyWBQYYBGYVGSMHU-UHFFFAOYSA-N
MW527.50 g/mol
LogP4.46
Rot. Bonds6

About 3-[(2-fluoro-4-pyridin-4-ylphenyl)sulfonylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid

3-[(2-fluoro-4-pyridin-4-ylphenyl)sulfonylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 117077893) has the molecular formula C23H21F4N3O5S and a molecular weight of 527.50 g/mol. Its IUPAC name is 3-[(2-fluoro-4-pyridin-4-ylphenyl)sulfonylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(2-fluoro-4-pyridin-4-ylphenyl)sulfonylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID117077893
Molecular FormulaC23H21F4N3O5S
Molecular Weight527.50 g/mol
Exact Mass527.11
IUPAC Name3-[(2-fluoro-4-pyridin-4-ylphenyl)sulfonylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)c1cccc(NS(=O)(=O)c2ccc(-c3ccncc3)cc2F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20FN3O3S.C2HF3O2/c1-14(2)24-21(26)17-4-3-5-18(12-17)25-29(27,28)20-7-6-16(13-19(20)22)15-8-10-23-11-9-15;3-2(4,5)1(6)7/h3-14,25H,1-2H3,(H,24,26);(H,6,7)
InChIKeyWBQYYBGYVGSMHU-UHFFFAOYSA-N
XLogP4.46
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.50
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(propan-2-ylcarbamoyl)phenyl]pyridine-4-carboxamide
CID 17197451
N-(3-acetylphenyl)-2,4-difluorobenzenesulfonamide
CID 3836234
3-[(3,4-dichlorophenyl)sulfonylamino]-N-propan-2-ylbenzamide
CID 27648381
3-[(4-phenylbenzoyl)amino]-N-propan-2-ylbenzamide
CID 17197336
3-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
CID 71295823
3-[[4-(5-methyl-1H-pyrazol-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
CID 71295825
3-[(4-tert-butylphenyl)sulfonylamino]-N-pyridin-4-ylbenzamide
CID 47092083
3-[(3-chloro-4-fluorophenyl)sulfamoyl]-N-propan-2-ylbenzamide
CID 109062198
4-methyl-3-(phenylsulfamoyl)-N-propan-2-ylbenzamide
CID 961836
3-(2,2-dimethylpropanoylamino)-N-propan-2-ylbenzamide
CID 17197425
3-[[2,4-difluoro-5-(phenylcarbamoyl)phenyl]sulfonylamino]benzoic acid
CID 142738865
3-(benzenesulfonamido)-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide
CID 9409977

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-4-pyridin-4-ylphenyl)sulfonylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(2-fluoro-4-pyridin-4-ylphenyl)sulfonylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid (CID 117077893) is 3-[(2-fluoro-4-pyridin-4-ylphenyl)sulfonylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(2-fluoro-4-pyridin-4-ylphenyl)sulfonylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(2-fluoro-4-pyridin-4-ylphenyl)sulfonylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid is CC(C)NC(=O)c1cccc(NS(=O)(=O)c2ccc(-c3ccncc3)cc2F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(2-fluoro-4-pyridin-4-ylphenyl)sulfonylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is WBQYYBGYVGSMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S.C2HF3O2/c1-14(2)24-21(26)17-4-3-5-18(12-17)25-29(27,28)20-7-6-16(13-19(20)22)15-8-10-23-11-9-15;3-2(4,5)1(6)7/h3-14,25H,1-2H3,(H,24,26);(H,6,7).
What are the key properties of 3-[(2-fluoro-4-pyridin-4-ylphenyl)sulfonylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
3-[(2-fluoro-4-pyridin-4-ylphenyl)sulfonylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 527.50 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-4-pyridin-4-ylphenyl)sulfonylamino]-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117077893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).