5-(benzenesulfonyl)-N-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide

C24H28F3N3O5S2 — CID 25186291

IUPAC5-(benzenesulfonyl)-N-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C(CN1CCCC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C24H28F3N3O5S2/c25-24(26,27)21-9-8-20(36(32,33)19-6-2-1-3-7-19)16-22(21)37(34,35)28-18-10-14-30(15-11-18)23(31)17-29-12-4-5-13-29/h1-3,6-9,16,18,28H,4-5,10-15,17H2
InChIKeyHRJIEWRZLGFGAR-UHFFFAOYSA-N
MW559.63 g/mol
LogP2.90
Rot. Bonds7

About 5-(benzenesulfonyl)-N-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide

5-(benzenesulfonyl)-N-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 25186291) has the molecular formula C24H28F3N3O5S2 and a molecular weight of 559.63 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID25186291
Molecular FormulaC24H28F3N3O5S2
Molecular Weight559.63 g/mol
Exact Mass559.14
IUPAC Name5-(benzenesulfonyl)-N-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C(CN1CCCC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C24H28F3N3O5S2/c25-24(26,27)21-9-8-20(36(32,33)19-6-2-1-3-7-19)16-22(21)37(34,35)28-18-10-14-30(15-11-18)23(31)17-29-12-4-5-13-29/h1-3,6-9,16,18,28H,4-5,10-15,17H2
InChIKeyHRJIEWRZLGFGAR-UHFFFAOYSA-N
XLogP2.90
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.63
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 25186291) is 5-(benzenesulfonyl)-N-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is O=C(CN1CCCC1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1.
What is the InChIKey of 5-(benzenesulfonyl)-N-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is HRJIEWRZLGFGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O5S2/c25-24(26,27)21-9-8-20(36(32,33)19-6-2-1-3-7-19)16-22(21)37(34,35)28-18-10-14-30(15-11-18)23(31)17-29-12-4-5-13-29/h1-3,6-9,16,18,28H,4-5,10-15,17H2.
What are the key properties of 5-(benzenesulfonyl)-N-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
5-(benzenesulfonyl)-N-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 559.63 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-N-[1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 25186291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).