N-[4-[5-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide

C21H22N4O4S2 — CID 1432743

About N-[4-[5-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide

N-[4-[5-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide (PubChem CID 1432743) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is N-[4-[5-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[5-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide
• PubChem CID: 1432743
• Molecular Formula: C21H22N4O4S2
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.11
• IUPAC Name: N-[4-[5-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide
• SMILES: CCS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)N3c4ccccc4C[C@H]3C)o2)cc1
• InChI: InChI=1S/C21H22N4O4S2/c1-3-31(27,28)24-17-10-8-15(9-11-17)20-22-23-21(29-20)30-13-19(26)25-14(2)12-16-6-4-5-7-18(16)25/h4-11,14,24H,3,12-13H2,1-2H3/t14-/m1/s1
• InChIKey: DVBSRDCSVIHBRF-CQSZACIVSA-N
• XLogP: 3.57
• TPSA: 105.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.57
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide?

The IUPAC name of N-[4-[5-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide (CID 1432743) is N-[4-[5-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide.

What is the SMILES notation for N-[4-[5-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide?

The canonical SMILES for N-[4-[5-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)N3c4ccccc4C[C@H]3C)o2)cc1.

What is the InChIKey of N-[4-[5-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide?

The InChIKey is DVBSRDCSVIHBRF-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22N4O4S2/c1-3-31(27,28)24-17-10-8-15(9-11-17)20-22-23-21(29-20)30-13-19(26)25-14(2)12-16-6-4-5-7-18(16)25/h4-11,14,24H,3,12-13H2,1-2H3/t14-/m1/s1.

What are the key properties of N-[4-[5-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide?

N-[4-[5-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide has a molecular weight of 458.57 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 1432743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).