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

C27H34FN3O3S — CID 122443252

IUPAC2-fluoro-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]benzenesulfonamide
SMILESC[C@@H](C(=O)N1CCC(c2cn(C)c3ccc(NS(=O)(=O)c4ccccc4F)cc23)CC1)C(C)(C)C
InChIInChI=1S/C27H34FN3O3S/c1-18(27(2,3)4)26(32)31-14-12-19(13-15-31)22-17-30(5)24-11-10-20(16-21(22)24)29-35(33,34)25-9-7-6-8-23(25)28/h6-11,16-19,29H,12-15H2,1-5H3/t18-/m0/s1
InChIKeyONHFNBQRKYJZQS-SFHVURJKSA-N
MW499.65 g/mol
LogP5.51
Rot. Bonds5

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

2-fluoro-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]benzenesulfonamide (PubChem CID 122443252) has the molecular formula C27H34FN3O3S and a molecular weight of 499.65 g/mol. Its IUPAC name is 2-fluoro-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]benzenesulfonamide
PubChem CID122443252
Molecular FormulaC27H34FN3O3S
Molecular Weight499.65 g/mol
Exact Mass499.23
IUPAC Name2-fluoro-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]benzenesulfonamide
SMILESC[C@@H](C(=O)N1CCC(c2cn(C)c3ccc(NS(=O)(=O)c4ccccc4F)cc23)CC1)C(C)(C)C
InChIInChI=1S/C27H34FN3O3S/c1-18(27(2,3)4)26(32)31-14-12-19(13-15-31)22-17-30(5)24-11-10-20(16-21(22)24)29-35(33,34)25-9-7-6-8-23(25)28/h6-11,16-19,29H,12-15H2,1-5H3/t18-/m0/s1
InChIKeyONHFNBQRKYJZQS-SFHVURJKSA-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

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

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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
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
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
1-(2-Fluoro-benzenesulfonyl)-3-(1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indole
CID 44389016
N-[2-fluoro-5-(3-methylindol-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine
CID 71462621
1-(4-Fluoro-benzenesulfonyl)-3-(1-methyl-1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indole
CID 9929294
1-(4-Fluorophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10091613

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]benzenesulfonamide (CID 122443252) is 2-fluoro-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]benzenesulfonamide is C[C@@H](C(=O)N1CCC(c2cn(C)c3ccc(NS(=O)(=O)c4ccccc4F)cc23)CC1)C(C)(C)C.
What is the InChIKey of 2-fluoro-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]benzenesulfonamide?
The InChIKey is ONHFNBQRKYJZQS-SFHVURJKSA-N. The full InChI is InChI=1S/C27H34FN3O3S/c1-18(27(2,3)4)26(32)31-14-12-19(13-15-31)22-17-30(5)24-11-10-20(16-21(22)24)29-35(33,34)25-9-7-6-8-23(25)28/h6-11,16-19,29H,12-15H2,1-5H3/t18-/m0/s1.
What are the key properties of 2-fluoro-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]benzenesulfonamide?
2-fluoro-N-[1-methyl-3-[1-[(2R)-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 2-fluoro-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]benzenesulfonamide is sourced from PubChem (CID 122443252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).