N-[4-methylsulfanyl-1-oxo-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butan-2-yl]ethanesulfonamide

C20H31N3O5S3 — CID 55513680

IUPACN-[4-methylsulfanyl-1-oxo-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butan-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC(CCSC)C(=O)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C20H31N3O5S3/c1-3-30(25,26)21-18(10-14-29-2)20(24)23-13-9-16-15-17(7-8-19(16)23)31(27,28)22-11-5-4-6-12-22/h7-8,15,18,21H,3-6,9-14H2,1-2H3
InChIKeyJTMCUQHQGKITID-UHFFFAOYSA-N
MW489.69 g/mol
LogP1.81
Rot. Bonds9

About N-[4-methylsulfanyl-1-oxo-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butan-2-yl]ethanesulfonamide

N-[4-methylsulfanyl-1-oxo-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butan-2-yl]ethanesulfonamide (PubChem CID 55513680) has the molecular formula C20H31N3O5S3 and a molecular weight of 489.69 g/mol. Its IUPAC name is N-[4-methylsulfanyl-1-oxo-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butan-2-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-methylsulfanyl-1-oxo-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butan-2-yl]ethanesulfonamide
PubChem CID55513680
Molecular FormulaC20H31N3O5S3
Molecular Weight489.69 g/mol
Exact Mass489.14
IUPAC NameN-[4-methylsulfanyl-1-oxo-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butan-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC(CCSC)C(=O)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C20H31N3O5S3/c1-3-30(25,26)21-18(10-14-29-2)20(24)23-13-9-16-15-17(7-8-19(16)23)31(27,28)22-11-5-4-6-12-22/h7-8,15,18,21H,3-6,9-14H2,1-2H3
InChIKeyJTMCUQHQGKITID-UHFFFAOYSA-N
XLogP1.81
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.69
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-methylsulfanyl-1-oxo-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butan-2-yl]ethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide
CID 60717358
methyl 2-[2-oxo-2-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethyl]sulfanylacetate
CID 24527163
2-(4-methylphenoxy)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)propan-1-one
CID 18097873
2-ethyl-1-(5-morpholin-4-ylsulfonyl-2,3-dihydroindol-1-yl)butan-1-one
CID 19258917
2-fluoro-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 167990347
1-bicyclo[1.1.0]butanyl-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone
CID 167965906
2-(4-fluorophenyl)sulfanyl-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 18097857
2-[ethyl(2-methylprop-2-enyl)amino]-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)ethanone
CID 78829310
1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24527179
N-[3-methyl-1-oxo-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butan-2-yl]thiophene-2-carboxamide
CID 55438878
4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindole-1-carbonyl)benzamide
CID 55438572
3-methyl-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 134060030

Frequently Asked Questions

What is the IUPAC name of N-[4-methylsulfanyl-1-oxo-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butan-2-yl]ethanesulfonamide?
The IUPAC name of N-[4-methylsulfanyl-1-oxo-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butan-2-yl]ethanesulfonamide (CID 55513680) is N-[4-methylsulfanyl-1-oxo-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butan-2-yl]ethanesulfonamide.
What is the SMILES notation for N-[4-methylsulfanyl-1-oxo-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butan-2-yl]ethanesulfonamide?
The canonical SMILES for N-[4-methylsulfanyl-1-oxo-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butan-2-yl]ethanesulfonamide is CCS(=O)(=O)NC(CCSC)C(=O)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of N-[4-methylsulfanyl-1-oxo-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butan-2-yl]ethanesulfonamide?
The InChIKey is JTMCUQHQGKITID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5S3/c1-3-30(25,26)21-18(10-14-29-2)20(24)23-13-9-16-15-17(7-8-19(16)23)31(27,28)22-11-5-4-6-12-22/h7-8,15,18,21H,3-6,9-14H2,1-2H3.
What are the key properties of N-[4-methylsulfanyl-1-oxo-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butan-2-yl]ethanesulfonamide?
N-[4-methylsulfanyl-1-oxo-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butan-2-yl]ethanesulfonamide has a molecular weight of 489.69 g/mol, XLogP of 1.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methylsulfanyl-1-oxo-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)butan-2-yl]ethanesulfonamide is sourced from PubChem (CID 55513680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).