(3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one

C20H23FN3O3S+ — CID 9188840

IUPAC(3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one
SMILESC[C@H]1C(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](Cc4ccccc4F)CC3)cc21
InChIInChI=1S/C20H22FN3O3S/c1-14-17-12-16(6-7-19(17)22-20(14)25)28(26,27)24-10-8-23(9-11-24)13-15-4-2-3-5-18(15)21/h2-7,12,14H,8-11,13H2,1H3,(H,22,25)/p+1/t14-/m1/s1
InChIKeyNIOFXNFXMSIGSS-CQSZACIVSA-O
MW404.49 g/mol
LogP0.97
Rot. Bonds4

About (3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one

(3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one (PubChem CID 9188840) has the molecular formula C20H23FN3O3S+ and a molecular weight of 404.49 g/mol. Its IUPAC name is (3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name(3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one
PubChem CID9188840
Molecular FormulaC20H23FN3O3S+
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name(3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one
SMILESC[C@H]1C(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](Cc4ccccc4F)CC3)cc21
InChIInChI=1S/C20H22FN3O3S/c1-14-17-12-16(6-7-19(17)22-20(14)25)28(26,27)24-10-8-23(9-11-24)13-15-4-2-3-5-18(15)21/h2-7,12,14H,8-11,13H2,1H3,(H,22,25)/p+1/t14-/m1/s1
InChIKeyNIOFXNFXMSIGSS-CQSZACIVSA-O
XLogP0.97
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one
CID 9188841
(3R)-5-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-3-methyl-1,3-dihydroindol-2-one
CID 9186076
(3S)-5-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one
CID 9188882
(3R)-5-(4-benzylpiperazin-1-yl)sulfonyl-3-methyl-1,3-dihydroindol-2-one
CID 9186077
3-methyl-5-morpholin-4-ylsulfonyl-1,3-dihydroindol-2-one
CID 60664900
(3R)-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one
CID 9030892
1-[(2-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium
CID 7028127
1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 6981216
1-[(2-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium
CID 7029027
(3R)-N-[(2-chlorophenyl)methyl]-N,3-dimethyl-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 9188492
5-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one
CID 115312431
3-propan-2-yl-5-pyrrolidin-1-ylsulfonyl-1,3-dihydroindol-2-one
CID 20927230

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one?
The IUPAC name of (3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one (CID 9188840) is (3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one.
What is the SMILES notation for (3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one?
The canonical SMILES for (3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one is C[C@H]1C(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](Cc4ccccc4F)CC3)cc21.
What is the InChIKey of (3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one?
The InChIKey is NIOFXNFXMSIGSS-CQSZACIVSA-O. The full InChI is InChI=1S/C20H22FN3O3S/c1-14-17-12-16(6-7-19(17)22-20(14)25)28(26,27)24-10-8-23(9-11-24)13-15-4-2-3-5-18(15)21/h2-7,12,14H,8-11,13H2,1H3,(H,22,25)/p+1/t14-/m1/s1.
What are the key properties of (3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one?
(3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one has a molecular weight of 404.49 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one is sourced from PubChem (CID 9188840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).