N-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide

C31H38ClF3N6O5S — CID 151688777

About N-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide

N-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide (PubChem CID 151688777) has the molecular formula C31H38ClF3N6O5S and a molecular weight of 699.20 g/mol. Its IUPAC name is N-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide
• PubChem CID: 151688777
• Molecular Formula: C31H38ClF3N6O5S
• Molecular Weight: 699.20 g/mol
• Exact Mass: 698.23
• IUPAC Name: N-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide
• SMILES: N#Cc1cc(Cl)cc2c1C[C@H](N1CCN(C(=O)C(F)(F)F)CC1)[C@H]2Oc1ccc(S(=O)(=O)NC2CCN(CCOCCN)CC2)cc1
• InChI: InChI=1S/C31H38ClF3N6O5S/c32-22-17-21(20-37)26-19-28(40-10-12-41(13-11-40)30(42)31(33,34)35)29(27(26)18-22)46-24-1-3-25(4-2-24)47(43,44)38-23-5-8-39(9-6-23)14-16-45-15-7-36/h1-4,17-18,23,28-29,38H,5-16,19,36H2/t28-,29-/m0/s1
• InChIKey: RCCOZWDRXXSIPU-VMPREFPWSA-N
• XLogP: 2.68
• TPSA: 141.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.20
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide?

The IUPAC name of N-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide (CID 151688777) is N-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide.

What is the SMILES notation for N-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide?

The canonical SMILES for N-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide is N#Cc1cc(Cl)cc2c1C[C@H](N1CCN(C(=O)C(F)(F)F)CC1)[C@H]2Oc1ccc(S(=O)(=O)NC2CCN(CCOCCN)CC2)cc1.

What is the InChIKey of N-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide?

The InChIKey is RCCOZWDRXXSIPU-VMPREFPWSA-N. The full InChI is InChI=1S/C31H38ClF3N6O5S/c32-22-17-21(20-37)26-19-28(40-10-12-41(13-11-40)30(42)31(33,34)35)29(27(26)18-22)46-24-1-3-25(4-2-24)47(43,44)38-23-5-8-39(9-6-23)14-16-45-15-7-36/h1-4,17-18,23,28-29,38H,5-16,19,36H2/t28-,29-/m0/s1.

What are the key properties of N-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide?

N-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide has a molecular weight of 699.20 g/mol, XLogP of 2.68, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]benzenesulfonamide is sourced from PubChem (CID 151688777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).