1-(benzenesulfonyl)-N-benzyl-N-piperidin-4-ylindol-5-amine;2,2,2-trifluoroacetic acid

C28H28F3N3O4S — CID 66650338

IUPAC1-(benzenesulfonyl)-N-benzyl-N-piperidin-4-ylindol-5-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1ccccc1)n1ccc2cc(N(Cc3ccccc3)C3CCNCC3)ccc21
InChIInChI=1S/C26H27N3O2S.C2HF3O2/c30-32(31,25-9-5-2-6-10-25)29-18-15-22-19-24(11-12-26(22)29)28(23-13-16-27-17-14-23)20-21-7-3-1-4-8-21;3-2(4,5)1(6)7/h1-12,15,18-19,23,27H,13-14,16-17,20H2;(H,6,7)
InChIKeyZPVDMCAZOFMTFI-UHFFFAOYSA-N
MW559.61 g/mol
LogP5.27
Rot. Bonds6

About 1-(benzenesulfonyl)-N-benzyl-N-piperidin-4-ylindol-5-amine;2,2,2-trifluoroacetic acid

1-(benzenesulfonyl)-N-benzyl-N-piperidin-4-ylindol-5-amine;2,2,2-trifluoroacetic acid (PubChem CID 66650338) has the molecular formula C28H28F3N3O4S and a molecular weight of 559.61 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-benzyl-N-piperidin-4-ylindol-5-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-benzyl-N-piperidin-4-ylindol-5-amine;2,2,2-trifluoroacetic acid
PubChem CID66650338
Molecular FormulaC28H28F3N3O4S
Molecular Weight559.61 g/mol
Exact Mass559.18
IUPAC Name1-(benzenesulfonyl)-N-benzyl-N-piperidin-4-ylindol-5-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1ccccc1)n1ccc2cc(N(Cc3ccccc3)C3CCNCC3)ccc21
InChIInChI=1S/C26H27N3O2S.C2HF3O2/c30-32(31,25-9-5-2-6-10-25)29-18-15-22-19-24(11-12-26(22)29)28(23-13-16-27-17-14-23)20-21-7-3-1-4-8-21;3-2(4,5)1(6)7/h1-12,15,18-19,23,27H,13-14,16-17,20H2;(H,6,7)
InChIKeyZPVDMCAZOFMTFI-UHFFFAOYSA-N
XLogP5.27
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.61
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-benzyl-N-piperidin-4-ylindol-5-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(benzenesulfonyl)-N-benzyl-N-piperidin-4-ylindol-5-amine;2,2,2-trifluoroacetic acid (CID 66650338) is 1-(benzenesulfonyl)-N-benzyl-N-piperidin-4-ylindol-5-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-N-benzyl-N-piperidin-4-ylindol-5-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(benzenesulfonyl)-N-benzyl-N-piperidin-4-ylindol-5-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(c1ccccc1)n1ccc2cc(N(Cc3ccccc3)C3CCNCC3)ccc21.
What is the InChIKey of 1-(benzenesulfonyl)-N-benzyl-N-piperidin-4-ylindol-5-amine;2,2,2-trifluoroacetic acid?
The InChIKey is ZPVDMCAZOFMTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S.C2HF3O2/c30-32(31,25-9-5-2-6-10-25)29-18-15-22-19-24(11-12-26(22)29)28(23-13-16-27-17-14-23)20-21-7-3-1-4-8-21;3-2(4,5)1(6)7/h1-12,15,18-19,23,27H,13-14,16-17,20H2;(H,6,7).
What are the key properties of 1-(benzenesulfonyl)-N-benzyl-N-piperidin-4-ylindol-5-amine;2,2,2-trifluoroacetic acid?
1-(benzenesulfonyl)-N-benzyl-N-piperidin-4-ylindol-5-amine;2,2,2-trifluoroacetic acid has a molecular weight of 559.61 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-benzyl-N-piperidin-4-ylindol-5-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66650338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).