5-(benzenesulfonyl)-N-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide

C23H26F3N3O5S2 — CID 25185450

IUPAC5-(benzenesulfonyl)-N-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C([C@H]1CCCN1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C23H26F3N3O5S2/c24-23(25,26)19-9-8-18(35(31,32)17-5-2-1-3-6-17)15-21(19)36(33,34)28-16-10-13-29(14-11-16)22(30)20-7-4-12-27-20/h1-3,5-6,8-9,15-16,20,27-28H,4,7,10-14H2/t20-/m1/s1
InChIKeyCUKVPVAQKUDUCX-HXUWFJFHSA-N
MW545.61 g/mol
LogP2.56
Rot. Bonds6

About 5-(benzenesulfonyl)-N-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide

5-(benzenesulfonyl)-N-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 25185450) has the molecular formula C23H26F3N3O5S2 and a molecular weight of 545.61 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID25185450
Molecular FormulaC23H26F3N3O5S2
Molecular Weight545.61 g/mol
Exact Mass545.13
IUPAC Name5-(benzenesulfonyl)-N-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C([C@H]1CCCN1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C23H26F3N3O5S2/c24-23(25,26)19-9-8-18(35(31,32)17-5-2-1-3-6-17)15-21(19)36(33,34)28-16-10-13-29(14-11-16)22(30)20-7-4-12-27-20/h1-3,5-6,8-9,15-16,20,27-28H,4,7,10-14H2/t20-/m1/s1
InChIKeyCUKVPVAQKUDUCX-HXUWFJFHSA-N
XLogP2.56
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.61
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 25185450) is 5-(benzenesulfonyl)-N-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is O=C([C@H]1CCCN1)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1.
What is the InChIKey of 5-(benzenesulfonyl)-N-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CUKVPVAQKUDUCX-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26F3N3O5S2/c24-23(25,26)19-9-8-18(35(31,32)17-5-2-1-3-6-17)15-21(19)36(33,34)28-16-10-13-29(14-11-16)22(30)20-7-4-12-27-20/h1-3,5-6,8-9,15-16,20,27-28H,4,7,10-14H2/t20-/m1/s1.
What are the key properties of 5-(benzenesulfonyl)-N-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
5-(benzenesulfonyl)-N-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 545.61 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-N-[1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 25185450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).