3-[4-(2-methyl-1H-indol-3-yl)piperidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide

C26H27N3O3S2 — CID 60552358

IUPAC3-[4-(2-methyl-1H-indol-3-yl)piperidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCc1[nH]c2ccccc2c1C1CCN(C(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)CC1
InChIInChI=1S/C26H27N3O3S2/c1-18-25(23-9-2-3-10-24(23)28-18)19-11-13-29(14-12-19)26(30)20-6-4-8-22(16-20)34(31,32)27-17-21-7-5-15-33-21/h2-10,15-16,19,27-28H,11-14,17H2,1H3
InChIKeyYJVYWOCNMICNPT-UHFFFAOYSA-N
MW493.65 g/mol
LogP5.04
Rot. Bonds6

About 3-[4-(2-methyl-1H-indol-3-yl)piperidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide

3-[4-(2-methyl-1H-indol-3-yl)piperidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide (PubChem CID 60552358) has the molecular formula C26H27N3O3S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is 3-[4-(2-methyl-1H-indol-3-yl)piperidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(2-methyl-1H-indol-3-yl)piperidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
PubChem CID60552358
Molecular FormulaC26H27N3O3S2
Molecular Weight493.65 g/mol
Exact Mass493.15
IUPAC Name3-[4-(2-methyl-1H-indol-3-yl)piperidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCc1[nH]c2ccccc2c1C1CCN(C(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)CC1
InChIInChI=1S/C26H27N3O3S2/c1-18-25(23-9-2-3-10-24(23)28-18)19-11-13-29(14-12-19)26(30)20-6-4-8-22(16-20)34(31,32)27-17-21-7-5-15-33-21/h2-10,15-16,19,27-28H,11-14,17H2,1H3
InChIKeyYJVYWOCNMICNPT-UHFFFAOYSA-N
XLogP5.04
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethoxypiperidine-1-carbonyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 60551524
3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 119538468
1-[3-(thiophen-2-ylmethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119354635
3-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 38491610
3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 60525989
3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 31669952
N-[(2-methylphenyl)methyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 109063474
N-(cyclopropylmethyl)-3-[4-(methylamino)piperidine-1-carbonyl]benzenesulfonamide
CID 119563230
1-[4-(thiophen-2-ylmethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119354937
N-[(2-methylphenyl)methyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 9429337
3-(4-aminopiperidine-1-carbonyl)-N-(cyclopropylmethyl)benzenesulfonamide
CID 119376148
N-benzyl-N-cyclopropyl-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 38253124

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methyl-1H-indol-3-yl)piperidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-[4-(2-methyl-1H-indol-3-yl)piperidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide (CID 60552358) is 3-[4-(2-methyl-1H-indol-3-yl)piperidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-(2-methyl-1H-indol-3-yl)piperidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-[4-(2-methyl-1H-indol-3-yl)piperidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide is Cc1[nH]c2ccccc2c1C1CCN(C(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)CC1.
What is the InChIKey of 3-[4-(2-methyl-1H-indol-3-yl)piperidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The InChIKey is YJVYWOCNMICNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S2/c1-18-25(23-9-2-3-10-24(23)28-18)19-11-13-29(14-12-19)26(30)20-6-4-8-22(16-20)34(31,32)27-17-21-7-5-15-33-21/h2-10,15-16,19,27-28H,11-14,17H2,1H3.
What are the key properties of 3-[4-(2-methyl-1H-indol-3-yl)piperidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
3-[4-(2-methyl-1H-indol-3-yl)piperidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide has a molecular weight of 493.65 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methyl-1H-indol-3-yl)piperidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 60552358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).