(3R)-5-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-3-methyl-1,3-dihydroindol-2-one

C20H24N3O3S+ — CID 9186076

IUPAC(3R)-5-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-3-methyl-1,3-dihydroindol-2-one
SMILESC[C@H]1C(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)cc21
InChIInChI=1S/C20H23N3O3S/c1-15-18-13-17(7-8-19(18)21-20(15)24)27(25,26)23-11-9-22(10-12-23)14-16-5-3-2-4-6-16/h2-8,13,15H,9-12,14H2,1H3,(H,21,24)/p+1/t15-/m1/s1
InChIKeyDSAFVXUCYIISCW-OAHLLOKOSA-O
MW386.50 g/mol
LogP0.83
Rot. Bonds4

About (3R)-5-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-3-methyl-1,3-dihydroindol-2-one

(3R)-5-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-3-methyl-1,3-dihydroindol-2-one (PubChem CID 9186076) has the molecular formula C20H24N3O3S+ and a molecular weight of 386.50 g/mol. Its IUPAC name is (3R)-5-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-3-methyl-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name(3R)-5-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-3-methyl-1,3-dihydroindol-2-one
PubChem CID9186076
Molecular FormulaC20H24N3O3S+
Molecular Weight386.50 g/mol
Exact Mass386.15
IUPAC Name(3R)-5-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-3-methyl-1,3-dihydroindol-2-one
SMILESC[C@H]1C(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)cc21
InChIInChI=1S/C20H23N3O3S/c1-15-18-13-17(7-8-19(18)21-20(15)24)27(25,26)23-11-9-22(10-12-23)14-16-5-3-2-4-6-16/h2-8,13,15H,9-12,14H2,1H3,(H,21,24)/p+1/t15-/m1/s1
InChIKeyDSAFVXUCYIISCW-OAHLLOKOSA-O
XLogP0.83
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-5-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-3-methyl-1,3-dihydroindol-2-one with MolForge

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Related Compounds

(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
(3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one
CID 9188840
3-methyl-5-morpholin-4-ylsulfonyl-1,3-dihydroindol-2-one
CID 60664900
(3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one
CID 9188841
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4739020
(3R)-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one
CID 9030892
1-benzyl-4-(4-methylphenyl)sulfonylpiperazin-1-ium chloride
CID 18532110
(3R)-3-methyl-2-oxo-N-(2-phenylethyl)-1,3-dihydroindole-5-sulfonamide
CID 9186065
1-(benzenesulfonyl)-4-[(4-ethylphenyl)methyl]piperazin-4-ium
CID 4743473
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-benzylpiperazin-4-ium-1-yl)sulfonyl-3-methyl-1,3-dihydroindol-2-one?
The IUPAC name of (3R)-5-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-3-methyl-1,3-dihydroindol-2-one (CID 9186076) is (3R)-5-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-3-methyl-1,3-dihydroindol-2-one.
What is the SMILES notation for (3R)-5-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-3-methyl-1,3-dihydroindol-2-one?
The canonical SMILES for (3R)-5-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-3-methyl-1,3-dihydroindol-2-one is C[C@H]1C(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)cc21.
What is the InChIKey of (3R)-5-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-3-methyl-1,3-dihydroindol-2-one?
The InChIKey is DSAFVXUCYIISCW-OAHLLOKOSA-O. The full InChI is InChI=1S/C20H23N3O3S/c1-15-18-13-17(7-8-19(18)21-20(15)24)27(25,26)23-11-9-22(10-12-23)14-16-5-3-2-4-6-16/h2-8,13,15H,9-12,14H2,1H3,(H,21,24)/p+1/t15-/m1/s1.
What are the key properties of (3R)-5-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-3-methyl-1,3-dihydroindol-2-one?
(3R)-5-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-3-methyl-1,3-dihydroindol-2-one has a molecular weight of 386.50 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-3-methyl-1,3-dihydroindol-2-one is sourced from PubChem (CID 9186076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).