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

C28H36FN3O3S — CID 122443233

IUPAC4-fluoro-N-[1-methyl-3-[(3R,4R)-3-methyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]benzenesulfonamide
SMILESC[C@H]1CN(C(=O)[C@H](C)C(C)(C)C)CC[C@H]1c1cn(C)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc12
InChIInChI=1S/C28H36FN3O3S/c1-18-16-32(27(33)19(2)28(3,4)5)14-13-23(18)25-17-31(6)26-12-9-21(15-24(25)26)30-36(34,35)22-10-7-20(29)8-11-22/h7-12,15,17-19,23,30H,13-14,16H2,1-6H3/t18-,19-,23+/m0/s1
InChIKeyPATOGJWQBSINFF-SFYKDHMMSA-N
MW513.68 g/mol
LogP5.75
Rot. Bonds5

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

4-fluoro-N-[1-methyl-3-[(3R,4R)-3-methyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]benzenesulfonamide (PubChem CID 122443233) has the molecular formula C28H36FN3O3S and a molecular weight of 513.68 g/mol. Its IUPAC name is 4-fluoro-N-[1-methyl-3-[(3R,4R)-3-methyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[1-methyl-3-[(3R,4R)-3-methyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]benzenesulfonamide
PubChem CID122443233
Molecular FormulaC28H36FN3O3S
Molecular Weight513.68 g/mol
Exact Mass513.25
IUPAC Name4-fluoro-N-[1-methyl-3-[(3R,4R)-3-methyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]benzenesulfonamide
SMILESC[C@H]1CN(C(=O)[C@H](C)C(C)(C)C)CC[C@H]1c1cn(C)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc12
InChIInChI=1S/C28H36FN3O3S/c1-18-16-32(27(33)19(2)28(3,4)5)14-13-23(18)25-17-31(6)26-12-9-21(15-24(25)26)30-36(34,35)22-10-7-20(29)8-11-22/h7-12,15,17-19,23,30H,13-14,16H2,1-6H3/t18-,19-,23+/m0/s1
InChIKeyPATOGJWQBSINFF-SFYKDHMMSA-N
XLogP5.75
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 55.75
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-[(3R,4R)-3-methyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[1-methyl-3-[(3R,4R)-3-methyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]benzenesulfonamide (CID 122443233) is 4-fluoro-N-[1-methyl-3-[(3R,4R)-3-methyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[1-methyl-3-[(3R,4R)-3-methyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[1-methyl-3-[(3R,4R)-3-methyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]benzenesulfonamide is C[C@H]1CN(C(=O)[C@H](C)C(C)(C)C)CC[C@H]1c1cn(C)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc12.
What is the InChIKey of 4-fluoro-N-[1-methyl-3-[(3R,4R)-3-methyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]benzenesulfonamide?
The InChIKey is PATOGJWQBSINFF-SFYKDHMMSA-N. The full InChI is InChI=1S/C28H36FN3O3S/c1-18-16-32(27(33)19(2)28(3,4)5)14-13-23(18)25-17-31(6)26-12-9-21(15-24(25)26)30-36(34,35)22-10-7-20(29)8-11-22/h7-12,15,17-19,23,30H,13-14,16H2,1-6H3/t18-,19-,23+/m0/s1.
What are the key properties of 4-fluoro-N-[1-methyl-3-[(3R,4R)-3-methyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]benzenesulfonamide?
4-fluoro-N-[1-methyl-3-[(3R,4R)-3-methyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]benzenesulfonamide has a molecular weight of 513.68 g/mol, XLogP of 5.75, 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-[(3R,4R)-3-methyl-1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]benzenesulfonamide is sourced from PubChem (CID 122443233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).