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

C20H22FN3O3S — CID 9188841

IUPAC(3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one
SMILESC[C@H]1C(=O)Nc2ccc(S(=O)(=O)N3CCN(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)/t14-/m1/s1
InChIKeyNIOFXNFXMSIGSS-CQSZACIVSA-N
MW403.48 g/mol
LogP2.39
Rot. Bonds4

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

(3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one (PubChem CID 9188841) has the molecular formula C20H22FN3O3S and a molecular weight of 403.48 g/mol. Its IUPAC name is (3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name(3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one
PubChem CID9188841
Molecular FormulaC20H22FN3O3S
Molecular Weight403.48 g/mol
Exact Mass403.14
IUPAC Name(3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one
SMILESC[C@H]1C(=O)Nc2ccc(S(=O)(=O)N3CCN(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)/t14-/m1/s1
InChIKeyNIOFXNFXMSIGSS-CQSZACIVSA-N
XLogP2.39
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one
CID 9188840
(3R)-5-(4-benzylpiperazin-1-yl)sulfonyl-3-methyl-1,3-dihydroindol-2-one
CID 9186077
(3R)-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one
CID 9030892
(3R)-5-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-3-methyl-1,3-dihydroindol-2-one
CID 9186076
3-methyl-5-morpholin-4-ylsulfonyl-1,3-dihydroindol-2-one
CID 60664900
1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-[(2-fluorophenyl)methyl]piperazine
CID 37498338
1-[(2-fluorophenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine
CID 8749281
(3S)-5-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one
CID 9188882
1-(4-chlorophenyl)sulfonyl-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 17366247
1-[(2-fluorophenyl)methyl]-4-(4-propan-2-yloxyphenyl)sulfonylpiperazine
CID 113074094
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one?
The IUPAC name of (3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one (CID 9188841) is (3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one.
What is the SMILES notation for (3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one?
The canonical SMILES for (3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one is C[C@H]1C(=O)Nc2ccc(S(=O)(=O)N3CCN(Cc4ccccc4F)CC3)cc21.
What is the InChIKey of (3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one?
The InChIKey is NIOFXNFXMSIGSS-CQSZACIVSA-N. 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)/t14-/m1/s1.
What are the key properties of (3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one?
(3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one has a molecular weight of 403.48 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one is sourced from PubChem (CID 9188841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).