4-fluoro-N-[1-methyl-3-[1-(4,4,4-trifluoro-3-methylbutanoyl)piperidin-4-yl]indol-5-yl]benzenesulfonamide

C25H27F4N3O3S — CID 135334828

IUPAC4-fluoro-N-[1-methyl-3-[1-(4,4,4-trifluoro-3-methylbutanoyl)piperidin-4-yl]indol-5-yl]benzenesulfonamide
SMILESCC(CC(=O)N1CCC(c2cn(C)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc23)CC1)C(F)(F)F
InChIInChI=1S/C25H27F4N3O3S/c1-16(25(27,28)29)13-24(33)32-11-9-17(10-12-32)22-15-31(2)23-8-5-19(14-21(22)23)30-36(34,35)20-6-3-18(26)4-7-20/h3-8,14-17,30H,9-13H2,1-2H3
InChIKeyROFWCJDZFLNSEX-UHFFFAOYSA-N
MW525.57 g/mol
LogP5.41
Rot. Bonds6

About 4-fluoro-N-[1-methyl-3-[1-(4,4,4-trifluoro-3-methylbutanoyl)piperidin-4-yl]indol-5-yl]benzenesulfonamide

4-fluoro-N-[1-methyl-3-[1-(4,4,4-trifluoro-3-methylbutanoyl)piperidin-4-yl]indol-5-yl]benzenesulfonamide (PubChem CID 135334828) has the molecular formula C25H27F4N3O3S and a molecular weight of 525.57 g/mol. Its IUPAC name is 4-fluoro-N-[1-methyl-3-[1-(4,4,4-trifluoro-3-methylbutanoyl)piperidin-4-yl]indol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[1-methyl-3-[1-(4,4,4-trifluoro-3-methylbutanoyl)piperidin-4-yl]indol-5-yl]benzenesulfonamide
PubChem CID135334828
Molecular FormulaC25H27F4N3O3S
Molecular Weight525.57 g/mol
Exact Mass525.17
IUPAC Name4-fluoro-N-[1-methyl-3-[1-(4,4,4-trifluoro-3-methylbutanoyl)piperidin-4-yl]indol-5-yl]benzenesulfonamide
SMILESCC(CC(=O)N1CCC(c2cn(C)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc23)CC1)C(F)(F)F
InChIInChI=1S/C25H27F4N3O3S/c1-16(25(27,28)29)13-24(33)32-11-9-17(10-12-32)22-15-31(2)23-8-5-19(14-21(22)23)30-36(34,35)20-6-3-18(26)4-7-20/h3-8,14-17,30H,9-13H2,1-2H3
InChIKeyROFWCJDZFLNSEX-UHFFFAOYSA-N
XLogP5.41
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Benzenesulfonyl-3-piperidin-3-yl-1H-indole
CID 9902533
1-Benzenesulfonyl-3-piperidin-4-yl-1H-indole
CID 44388931
N-(9-Methanesulfonyl-9H-carbazol-3-yl)-3-pyridin-4-yl-propionamide
CID 11111992
US9974785, Example 2
CID 118654422
US9974785, Example 5
CID 118654426
N-(9-Methyl-9H-carbazol-3-yl)-3-pyridin-4-yl-propionamide
CID 10892838
N-(9-Ethyl-9H-carbazol-3-yl)-3-pyridin-4-yl-propionamide
CID 10969955
N-[5-[(2,4-difluorophenyl)sulfamoyl]-1-(2-phenylethyl)indol-7-yl]acetamide
CID 122179029
AS-99 free base
CID 138630366
Substituted phenylsulfonyltryptamine, 11e
CID 23655290
4-fluoro-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide
CID 11280663
2-fluoro-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide
CID 11749539

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-methyl-3-[1-(4,4,4-trifluoro-3-methylbutanoyl)piperidin-4-yl]indol-5-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[1-methyl-3-[1-(4,4,4-trifluoro-3-methylbutanoyl)piperidin-4-yl]indol-5-yl]benzenesulfonamide (CID 135334828) is 4-fluoro-N-[1-methyl-3-[1-(4,4,4-trifluoro-3-methylbutanoyl)piperidin-4-yl]indol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[1-methyl-3-[1-(4,4,4-trifluoro-3-methylbutanoyl)piperidin-4-yl]indol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[1-methyl-3-[1-(4,4,4-trifluoro-3-methylbutanoyl)piperidin-4-yl]indol-5-yl]benzenesulfonamide is CC(CC(=O)N1CCC(c2cn(C)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc23)CC1)C(F)(F)F.
What is the InChIKey of 4-fluoro-N-[1-methyl-3-[1-(4,4,4-trifluoro-3-methylbutanoyl)piperidin-4-yl]indol-5-yl]benzenesulfonamide?
The InChIKey is ROFWCJDZFLNSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N3O3S/c1-16(25(27,28)29)13-24(33)32-11-9-17(10-12-32)22-15-31(2)23-8-5-19(14-21(22)23)30-36(34,35)20-6-3-18(26)4-7-20/h3-8,14-17,30H,9-13H2,1-2H3.
What are the key properties of 4-fluoro-N-[1-methyl-3-[1-(4,4,4-trifluoro-3-methylbutanoyl)piperidin-4-yl]indol-5-yl]benzenesulfonamide?
4-fluoro-N-[1-methyl-3-[1-(4,4,4-trifluoro-3-methylbutanoyl)piperidin-4-yl]indol-5-yl]benzenesulfonamide has a molecular weight of 525.57 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-methyl-3-[1-(4,4,4-trifluoro-3-methylbutanoyl)piperidin-4-yl]indol-5-yl]benzenesulfonamide is sourced from PubChem (CID 135334828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).