5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3-propan-2-ylidene-1H-indol-2-one

C21H29N3O3S — CID 46281865

IUPAC5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3-propan-2-ylidene-1H-indol-2-one
SMILESCC(C)=C1C(=O)Nc2ccc(S(=O)(=O)N3CCN(C4CCCCC4)CC3)cc21
InChIInChI=1S/C21H29N3O3S/c1-15(2)20-18-14-17(8-9-19(18)22-21(20)25)28(26,27)24-12-10-23(11-13-24)16-6-4-3-5-7-16/h8-9,14,16H,3-7,10-13H2,1-2H3,(H,22,25)
InChIKeyJQDWOMIWEPVFBF-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.07
Rot. Bonds3

About 5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3-propan-2-ylidene-1H-indol-2-one

5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3-propan-2-ylidene-1H-indol-2-one (PubChem CID 46281865) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3-propan-2-ylidene-1H-indol-2-one.

Molecular Properties

Compound Name5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3-propan-2-ylidene-1H-indol-2-one
PubChem CID46281865
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3-propan-2-ylidene-1H-indol-2-one
SMILESCC(C)=C1C(=O)Nc2ccc(S(=O)(=O)N3CCN(C4CCCCC4)CC3)cc21
InChIInChI=1S/C21H29N3O3S/c1-15(2)20-18-14-17(8-9-19(18)22-21(20)25)28(26,27)24-12-10-23(11-13-24)16-6-4-3-5-7-16/h8-9,14,16H,3-7,10-13H2,1-2H3,(H,22,25)
InChIKeyJQDWOMIWEPVFBF-UHFFFAOYSA-N
XLogP3.07
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-propan-2-ylidene-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-indol-2-one
CID 50759901
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propan-2-ylidene-1H-indol-2-one
CID 46281870
1-cycloheptyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 113074953
7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20935198
7-(4-cyclohexylpiperazin-1-yl)sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20927704
1-cyclohexyl-4-(3,4-dichlorophenyl)sulfonylpiperazine
CID 23738911
1-cyclopentyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 110708923
1-(4-chloro-3-methylphenyl)sulfonyl-4-cyclohexylpiperazine
CID 113073090
1-cycloheptyl-4-(3-methylphenyl)sulfonylpiperazine
CID 113074976
1-[7-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 126458753
3-cyclopentylidene-5-(4-methylpiperidin-1-yl)sulfonyl-1H-indol-2-one
CID 50759969
3-cyclopentylidene-5-piperidin-1-ylsulfonyl-1H-indol-2-one
CID 50760016

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3-propan-2-ylidene-1H-indol-2-one?
The IUPAC name of 5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3-propan-2-ylidene-1H-indol-2-one (CID 46281865) is 5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3-propan-2-ylidene-1H-indol-2-one.
What is the SMILES notation for 5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3-propan-2-ylidene-1H-indol-2-one?
The canonical SMILES for 5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3-propan-2-ylidene-1H-indol-2-one is CC(C)=C1C(=O)Nc2ccc(S(=O)(=O)N3CCN(C4CCCCC4)CC3)cc21.
What is the InChIKey of 5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3-propan-2-ylidene-1H-indol-2-one?
The InChIKey is JQDWOMIWEPVFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-15(2)20-18-14-17(8-9-19(18)22-21(20)25)28(26,27)24-12-10-23(11-13-24)16-6-4-3-5-7-16/h8-9,14,16H,3-7,10-13H2,1-2H3,(H,22,25).
What are the key properties of 5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3-propan-2-ylidene-1H-indol-2-one?
5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3-propan-2-ylidene-1H-indol-2-one has a molecular weight of 403.55 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclohexylpiperazin-1-yl)sulfonyl-3-propan-2-ylidene-1H-indol-2-one is sourced from PubChem (CID 46281865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).