N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S)-6-chloro-2-(dimethylamino)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylbenzenesulfonamide

C25H36ClN3O5S — CID 163653104

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S)-6-chloro-2-(dimethylamino)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylbenzenesulfonamide

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S)-6-chloro-2-(dimethylamino)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylbenzenesulfonamide (PubChem CID 163653104) has the molecular formula C25H36ClN3O5S and a molecular weight of 526.10 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S)-6-chloro-2-(dimethylamino)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S)-6-chloro-2-(dimethylamino)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylbenzenesulfonamide
• PubChem CID: 163653104
• Molecular Formula: C25H36ClN3O5S
• Molecular Weight: 526.10 g/mol
• Exact Mass: 525.21
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S)-6-chloro-2-(dimethylamino)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylbenzenesulfonamide
• SMILES: Cc1cc(S(=O)(=O)NCCOCCOCCN)ccc1O[C@H]1c2cc(Cl)cc(C)c2CC1N(C)C
• InChI: InChI=1S/C25H36ClN3O5S/c1-17-13-19(26)15-22-21(17)16-23(29(3)4)25(22)34-24-6-5-20(14-18(24)2)35(30,31)28-8-10-33-12-11-32-9-7-27/h5-6,13-15,23,25,28H,7-12,16,27H2,1-4H3/t23?,25-/m0/s1
• InChIKey: INXCAKZPVGLGGX-YNMFNDETSA-N
• XLogP: 2.83
• TPSA: 103.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.10
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S)-6-chloro-2-(dimethylamino)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylbenzenesulfonamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S)-6-chloro-2-(dimethylamino)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylbenzenesulfonamide (CID 163653104) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S)-6-chloro-2-(dimethylamino)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylbenzenesulfonamide.

What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S)-6-chloro-2-(dimethylamino)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylbenzenesulfonamide?

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S)-6-chloro-2-(dimethylamino)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCCOCCOCCN)ccc1O[C@H]1c2cc(Cl)cc(C)c2CC1N(C)C.

What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S)-6-chloro-2-(dimethylamino)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylbenzenesulfonamide?

The InChIKey is INXCAKZPVGLGGX-YNMFNDETSA-N. The full InChI is InChI=1S/C25H36ClN3O5S/c1-17-13-19(26)15-22-21(17)16-23(29(3)4)25(22)34-24-6-5-20(14-18(24)2)35(30,31)28-8-10-33-12-11-32-9-7-27/h5-6,13-15,23,25,28H,7-12,16,27H2,1-4H3/t23?,25-/m0/s1.

What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S)-6-chloro-2-(dimethylamino)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylbenzenesulfonamide?

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S)-6-chloro-2-(dimethylamino)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylbenzenesulfonamide has a molecular weight of 526.10 g/mol, XLogP of 2.83, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(1S)-6-chloro-2-(dimethylamino)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]-3-methylbenzenesulfonamide is sourced from PubChem (CID 163653104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).