4-[3-hydroxy-2-methylidene-1-[(4-piperidin-1-ylphenyl)methyl]indol-3-yl]benzenesulfonamide

C27H29N3O3S — CID 171797033

IUPAC4-[3-hydroxy-2-methylidene-1-[(4-piperidin-1-ylphenyl)methyl]indol-3-yl]benzenesulfonamide
SMILESC=C1N(Cc2ccc(N3CCCCC3)cc2)c2ccccc2C1(O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C27H29N3O3S/c1-20-27(31,22-11-15-24(16-12-22)34(28,32)33)25-7-3-4-8-26(25)30(20)19-21-9-13-23(14-10-21)29-17-5-2-6-18-29/h3-4,7-16,31H,1-2,5-6,17-19H2,(H2,28,32,33)
InChIKeyQINKIAVOLXFXIU-UHFFFAOYSA-N
MW475.61 g/mol
LogP4.09
Rot. Bonds5

About 4-[3-hydroxy-2-methylidene-1-[(4-piperidin-1-ylphenyl)methyl]indol-3-yl]benzenesulfonamide

4-[3-hydroxy-2-methylidene-1-[(4-piperidin-1-ylphenyl)methyl]indol-3-yl]benzenesulfonamide (PubChem CID 171797033) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is 4-[3-hydroxy-2-methylidene-1-[(4-piperidin-1-ylphenyl)methyl]indol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-hydroxy-2-methylidene-1-[(4-piperidin-1-ylphenyl)methyl]indol-3-yl]benzenesulfonamide
PubChem CID171797033
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name4-[3-hydroxy-2-methylidene-1-[(4-piperidin-1-ylphenyl)methyl]indol-3-yl]benzenesulfonamide
SMILESC=C1N(Cc2ccc(N3CCCCC3)cc2)c2ccccc2C1(O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C27H29N3O3S/c1-20-27(31,22-11-15-24(16-12-22)34(28,32)33)25-7-3-4-8-26(25)30(20)19-21-9-13-23(14-10-21)29-17-5-2-6-18-29/h3-4,7-16,31H,1-2,5-6,17-19H2,(H2,28,32,33)
InChIKeyQINKIAVOLXFXIU-UHFFFAOYSA-N
XLogP4.09
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[1-[[4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]benzenesulfonamide
CID 178048048
4-[3-hydroxy-2-oxo-1-[[4-(2-oxopiperidin-4-yl)phenyl]methyl]indol-3-yl]benzenesulfonamide
CID 178048097
4-[1-[[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]methyl]-3-hydroxy-2-oxoindol-3-yl]-N-tert-butylbenzenesulfonamide
CID 178048085
4-(4-pyrrolidin-1-ylphenyl)-2-(4-sulfamoylphenyl)butanoic acid
CID 19599666
4-[4-(3-aminopropanoyl)piperazin-1-yl]benzenesulfonamide;dihydrochloride
CID 119843946
4-[4-(3-pyridin-4-ylpropanoyl)piperazin-1-yl]benzenesulfonamide
CID 166184387
3-(4-pyrrolidin-1-ylphenyl)sulfonylbenzenesulfonamide
CID 91221718
N-[1-(2-piperidin-1-ylphenyl)ethyl]-2-(4-sulfamoylphenyl)acetamide
CID 10621090
4-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]benzenesulfonamide;dihydrochloride
CID 119843917
N-(4-piperidin-1-ylphenyl)-4-sulfamoylbenzamide
CID 26654878
4-[4-(azepan-1-ylmethyl)piperidin-1-yl]benzenesulfonamide
CID 146142611
4-[4-(2-amino-3-phenylpropanoyl)piperazin-1-yl]benzenesulfonamide
CID 119843910

Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxy-2-methylidene-1-[(4-piperidin-1-ylphenyl)methyl]indol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[3-hydroxy-2-methylidene-1-[(4-piperidin-1-ylphenyl)methyl]indol-3-yl]benzenesulfonamide (CID 171797033) is 4-[3-hydroxy-2-methylidene-1-[(4-piperidin-1-ylphenyl)methyl]indol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-hydroxy-2-methylidene-1-[(4-piperidin-1-ylphenyl)methyl]indol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-hydroxy-2-methylidene-1-[(4-piperidin-1-ylphenyl)methyl]indol-3-yl]benzenesulfonamide is C=C1N(Cc2ccc(N3CCCCC3)cc2)c2ccccc2C1(O)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[3-hydroxy-2-methylidene-1-[(4-piperidin-1-ylphenyl)methyl]indol-3-yl]benzenesulfonamide?
The InChIKey is QINKIAVOLXFXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-20-27(31,22-11-15-24(16-12-22)34(28,32)33)25-7-3-4-8-26(25)30(20)19-21-9-13-23(14-10-21)29-17-5-2-6-18-29/h3-4,7-16,31H,1-2,5-6,17-19H2,(H2,28,32,33).
What are the key properties of 4-[3-hydroxy-2-methylidene-1-[(4-piperidin-1-ylphenyl)methyl]indol-3-yl]benzenesulfonamide?
4-[3-hydroxy-2-methylidene-1-[(4-piperidin-1-ylphenyl)methyl]indol-3-yl]benzenesulfonamide has a molecular weight of 475.61 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxy-2-methylidene-1-[(4-piperidin-1-ylphenyl)methyl]indol-3-yl]benzenesulfonamide is sourced from PubChem (CID 171797033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).