4-fluoro-N-[1-methyl-3-[1-(2,3,3-trimethylbutanoyl)piperidin-4-yl]indol-5-yl]benzenesulfonamide

C27H34FN3O3S — CID 135334858

IUPAC4-fluoro-N-[1-methyl-3-[1-(2,3,3-trimethylbutanoyl)piperidin-4-yl]indol-5-yl]benzenesulfonamide
SMILESCC(C(=O)N1CCC(c2cn(C)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc23)CC1)C(C)(C)C
InChIInChI=1S/C27H34FN3O3S/c1-18(27(2,3)4)26(32)31-14-12-19(13-15-31)24-17-30(5)25-11-8-21(16-23(24)25)29-35(33,34)22-9-6-20(28)7-10-22/h6-11,16-19,29H,12-15H2,1-5H3
InChIKeyIYRWKVJEVQENMH-UHFFFAOYSA-N
MW499.65 g/mol
LogP5.51
Rot. Bonds5

About 4-fluoro-N-[1-methyl-3-[1-(2,3,3-trimethylbutanoyl)piperidin-4-yl]indol-5-yl]benzenesulfonamide

4-fluoro-N-[1-methyl-3-[1-(2,3,3-trimethylbutanoyl)piperidin-4-yl]indol-5-yl]benzenesulfonamide (PubChem CID 135334858) has the molecular formula C27H34FN3O3S and a molecular weight of 499.65 g/mol. Its IUPAC name is 4-fluoro-N-[1-methyl-3-[1-(2,3,3-trimethylbutanoyl)piperidin-4-yl]indol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[1-methyl-3-[1-(2,3,3-trimethylbutanoyl)piperidin-4-yl]indol-5-yl]benzenesulfonamide
PubChem CID135334858
Molecular FormulaC27H34FN3O3S
Molecular Weight499.65 g/mol
Exact Mass499.23
IUPAC Name4-fluoro-N-[1-methyl-3-[1-(2,3,3-trimethylbutanoyl)piperidin-4-yl]indol-5-yl]benzenesulfonamide
SMILESCC(C(=O)N1CCC(c2cn(C)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc23)CC1)C(C)(C)C
InChIInChI=1S/C27H34FN3O3S/c1-18(27(2,3)4)26(32)31-14-12-19(13-15-31)24-17-30(5)25-11-8-21(16-23(24)25)29-35(33,34)22-9-6-20(28)7-10-22/h6-11,16-19,29H,12-15H2,1-5H3
InChIKeyIYRWKVJEVQENMH-UHFFFAOYSA-N
XLogP5.51
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-methyl-3-[1-(2,3,3-trimethylbutanoyl)piperidin-4-yl]indol-5-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[1-methyl-3-[1-(2,3,3-trimethylbutanoyl)piperidin-4-yl]indol-5-yl]benzenesulfonamide (CID 135334858) is 4-fluoro-N-[1-methyl-3-[1-(2,3,3-trimethylbutanoyl)piperidin-4-yl]indol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[1-methyl-3-[1-(2,3,3-trimethylbutanoyl)piperidin-4-yl]indol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[1-methyl-3-[1-(2,3,3-trimethylbutanoyl)piperidin-4-yl]indol-5-yl]benzenesulfonamide is CC(C(=O)N1CCC(c2cn(C)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc23)CC1)C(C)(C)C.
What is the InChIKey of 4-fluoro-N-[1-methyl-3-[1-(2,3,3-trimethylbutanoyl)piperidin-4-yl]indol-5-yl]benzenesulfonamide?
The InChIKey is IYRWKVJEVQENMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O3S/c1-18(27(2,3)4)26(32)31-14-12-19(13-15-31)24-17-30(5)25-11-8-21(16-23(24)25)29-35(33,34)22-9-6-20(28)7-10-22/h6-11,16-19,29H,12-15H2,1-5H3.
What are the key properties of 4-fluoro-N-[1-methyl-3-[1-(2,3,3-trimethylbutanoyl)piperidin-4-yl]indol-5-yl]benzenesulfonamide?
4-fluoro-N-[1-methyl-3-[1-(2,3,3-trimethylbutanoyl)piperidin-4-yl]indol-5-yl]benzenesulfonamide has a molecular weight of 499.65 g/mol, XLogP of 5.51, 5 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-(2,3,3-trimethylbutanoyl)piperidin-4-yl]indol-5-yl]benzenesulfonamide is sourced from PubChem (CID 135334858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).