3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonimidoyl]cyclobutan-1-amine

C22H24F2N4OS — CID 176573691

IUPAC3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonimidoyl]cyclobutan-1-amine
SMILES[H]N=S(=O)(c1ccc(N2CCC(F)(F)C2)c(-c2cc3ccccc3[nH]2)c1)C1CC(N)C1
InChIInChI=1S/C22H24F2N4OS/c23-22(24)7-8-28(13-22)21-6-5-16(30(26,29)17-10-15(25)11-17)12-18(21)20-9-14-3-1-2-4-19(14)27-20/h1-6,9,12,15,17,26-27H,7-8,10-11,13,25H2
InChIKeyWALBMVSRRDUCBG-UHFFFAOYSA-N
MW430.52 g/mol
LogP4.58
Rot. Bonds4

About 3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonimidoyl]cyclobutan-1-amine

3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonimidoyl]cyclobutan-1-amine (PubChem CID 176573691) has the molecular formula C22H24F2N4OS and a molecular weight of 430.52 g/mol. Its IUPAC name is 3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonimidoyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonimidoyl]cyclobutan-1-amine
PubChem CID176573691
Molecular FormulaC22H24F2N4OS
Molecular Weight430.52 g/mol
Exact Mass430.16
IUPAC Name3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonimidoyl]cyclobutan-1-amine
SMILES[H]N=S(=O)(c1ccc(N2CCC(F)(F)C2)c(-c2cc3ccccc3[nH]2)c1)C1CC(N)C1
InChIInChI=1S/C22H24F2N4OS/c23-22(24)7-8-28(13-22)21-6-5-16(30(26,29)17-10-15(25)11-17)12-18(21)20-9-14-3-1-2-4-19(14)27-20/h1-6,9,12,15,17,26-27H,7-8,10-11,13,25H2
InChIKeyWALBMVSRRDUCBG-UHFFFAOYSA-N
XLogP4.58
TPSA85.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]-oxo-propyl-λ6-sulfanylidene]acetamide
CID 176573521
[6-(3,3-difluoropyrrolidin-1-yl)-5-(1H-indol-2-yl)-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane
CID 176573472
3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methyl-N-(oxetan-3-yl)propanamide
CID 168941105
[4-(3,3-difluoropyrrolidin-1-yl)-3-[5-(2H-triazol-4-yl)-1H-indol-2-yl]phenyl]-ethyl-imino-oxo-λ6-sulfane
CID 176573732
(3S)-1-[4-cyclopropylsulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol
CID 168940741
4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide
CID 168941246
(3S)-1-[2-(1H-indol-2-yl)-4-methylsulfonylphenyl]pyrrolidin-3-ol
CID 168940614
2-[5-(azetidin-1-ylsulfonyl)-2-(3,3-difluoropyrrolidin-1-yl)phenyl]-1H-pyrrolo[3,2-b]pyridine;molecular hydrogen
CID 168941111
ethane;3-(1H-indol-2-yl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide;molecular hydrogen
CID 168940317
1-[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)phenyl]azetidin-3-ol
CID 168941045
(3S)-1-[4-(S-cyclopropyl-N-methylsulfonimidoyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol
CID 176573761
3-(1H-indol-2-yl)-N,N-dimethyl-4-(3-oxopyrrolidin-1-yl)benzenesulfonamide
CID 168941261

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonimidoyl]cyclobutan-1-amine?
The IUPAC name of 3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonimidoyl]cyclobutan-1-amine (CID 176573691) is 3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonimidoyl]cyclobutan-1-amine.
What is the SMILES notation for 3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonimidoyl]cyclobutan-1-amine?
The canonical SMILES for 3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonimidoyl]cyclobutan-1-amine is [H]N=S(=O)(c1ccc(N2CCC(F)(F)C2)c(-c2cc3ccccc3[nH]2)c1)C1CC(N)C1.
What is the InChIKey of 3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonimidoyl]cyclobutan-1-amine?
The InChIKey is WALBMVSRRDUCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4OS/c23-22(24)7-8-28(13-22)21-6-5-16(30(26,29)17-10-15(25)11-17)12-18(21)20-9-14-3-1-2-4-19(14)27-20/h1-6,9,12,15,17,26-27H,7-8,10-11,13,25H2.
What are the key properties of 3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonimidoyl]cyclobutan-1-amine?
3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonimidoyl]cyclobutan-1-amine has a molecular weight of 430.52 g/mol, XLogP of 4.58, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonimidoyl]cyclobutan-1-amine is sourced from PubChem (CID 176573691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).