2-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methylamino]ethanesulfonamide

C21H22N4O3S2 — CID 164614851

IUPAC2-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methylamino]ethanesulfonamide
SMILESNS(=O)(=O)CCNCc1cnc(C(=O)N2CCc3c(-c4ccccc4)cccc32)s1
InChIInChI=1S/C21H22N4O3S2/c22-30(27,28)12-10-23-13-16-14-24-20(29-16)21(26)25-11-9-18-17(7-4-8-19(18)25)15-5-2-1-3-6-15/h1-8,14,23H,9-13H2,(H2,22,27,28)
InChIKeyBSYMBPKGGSCPNT-UHFFFAOYSA-N
MW442.57 g/mol
LogP2.39
Rot. Bonds7

About 2-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methylamino]ethanesulfonamide

2-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methylamino]ethanesulfonamide (PubChem CID 164614851) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 2-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methylamino]ethanesulfonamide.

Molecular Properties

Compound Name2-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methylamino]ethanesulfonamide
PubChem CID164614851
Molecular FormulaC21H22N4O3S2
Molecular Weight442.57 g/mol
Exact Mass442.11
IUPAC Name2-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methylamino]ethanesulfonamide
SMILESNS(=O)(=O)CCNCc1cnc(C(=O)N2CCc3c(-c4ccccc4)cccc32)s1
InChIInChI=1S/C21H22N4O3S2/c22-30(27,28)12-10-23-13-16-14-24-20(29-16)21(26)25-11-9-18-17(7-4-8-19(18)25)15-5-2-1-3-6-15/h1-8,14,23H,9-13H2,(H2,22,27,28)
InChIKeyBSYMBPKGGSCPNT-UHFFFAOYSA-N
XLogP2.39
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methylamino]ethanesulfonamide?
The IUPAC name of 2-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methylamino]ethanesulfonamide (CID 164614851) is 2-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methylamino]ethanesulfonamide.
What is the SMILES notation for 2-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methylamino]ethanesulfonamide?
The canonical SMILES for 2-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methylamino]ethanesulfonamide is NS(=O)(=O)CCNCc1cnc(C(=O)N2CCc3c(-c4ccccc4)cccc32)s1.
What is the InChIKey of 2-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methylamino]ethanesulfonamide?
The InChIKey is BSYMBPKGGSCPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c22-30(27,28)12-10-23-13-16-14-24-20(29-16)21(26)25-11-9-18-17(7-4-8-19(18)25)15-5-2-1-3-6-15/h1-8,14,23H,9-13H2,(H2,22,27,28).
What are the key properties of 2-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methylamino]ethanesulfonamide?
2-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methylamino]ethanesulfonamide has a molecular weight of 442.57 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-phenyl-2,3-dihydroindole-1-carbonyl)-1,3-thiazol-5-yl]methylamino]ethanesulfonamide is sourced from PubChem (CID 164614851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).