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

C20H23ClN3O3S+ — CID 9188882

IUPAC(3S)-5-[4-[(4-chlorophenyl)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+](Cc4ccc(Cl)cc4)CC3)cc21
InChIInChI=1S/C20H22ClN3O3S/c1-14-18-12-17(6-7-19(18)22-20(14)25)28(26,27)24-10-8-23(9-11-24)13-15-2-4-16(21)5-3-15/h2-7,12,14H,8-11,13H2,1H3,(H,22,25)/p+1/t14-/m0/s1
InChIKeyJWFBOVHLUZTFPZ-AWEZNQCLSA-O
MW420.94 g/mol
LogP1.49
Rot. Bonds4

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

(3S)-5-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one (PubChem CID 9188882) has the molecular formula C20H23ClN3O3S+ and a molecular weight of 420.94 g/mol. Its IUPAC name is (3S)-5-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name(3S)-5-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one
PubChem CID9188882
Molecular FormulaC20H23ClN3O3S+
Molecular Weight420.94 g/mol
Exact Mass420.11
IUPAC Name(3S)-5-[4-[(4-chlorophenyl)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+](Cc4ccc(Cl)cc4)CC3)cc21
InChIInChI=1S/C20H22ClN3O3S/c1-14-18-12-17(6-7-19(18)22-20(14)25)28(26,27)24-10-8-23(9-11-24)13-15-2-4-16(21)5-3-15/h2-7,12,14H,8-11,13H2,1H3,(H,22,25)/p+1/t14-/m0/s1
InChIKeyJWFBOVHLUZTFPZ-AWEZNQCLSA-O
XLogP1.49
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-5-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one with MolForge

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Related Compounds

(3R)-5-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-3-methyl-1,3-dihydroindol-2-one
CID 9186076
(3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one
CID 9188840
1-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazin-1-ium
CID 2168992
(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
1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
CID 4755596
(3R)-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one
CID 9188841
(3R)-5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one
CID 9030892
1-(4-chlorophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 4755642
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazin-1-ium
CID 3447627
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 (3S)-5-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one?
The IUPAC name of (3S)-5-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one (CID 9188882) is (3S)-5-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one.
What is the SMILES notation for (3S)-5-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one?
The canonical SMILES for (3S)-5-[4-[(4-chlorophenyl)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+](Cc4ccc(Cl)cc4)CC3)cc21.
What is the InChIKey of (3S)-5-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one?
The InChIKey is JWFBOVHLUZTFPZ-AWEZNQCLSA-O. The full InChI is InChI=1S/C20H22ClN3O3S/c1-14-18-12-17(6-7-19(18)22-20(14)25)28(26,27)24-10-8-23(9-11-24)13-15-2-4-16(21)5-3-15/h2-7,12,14H,8-11,13H2,1H3,(H,22,25)/p+1/t14-/m0/s1.
What are the key properties of (3S)-5-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one?
(3S)-5-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one has a molecular weight of 420.94 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonyl-3-methyl-1,3-dihydroindol-2-one is sourced from PubChem (CID 9188882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).