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

C25H28F3N3O6S2 — CID 25185451

IUPACN-[1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl]-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C25H28F3N3O6S2/c1-17(32)31-13-5-8-22(31)24(33)30-14-11-18(12-15-30)29-39(36,37)23-16-20(9-10-21(23)25(26,27)28)38(34,35)19-6-3-2-4-7-19/h2-4,6-7,9-10,16,18,22,29H,5,8,11-15H2,1H3/t22-/m0/s1
InChIKeyOFNCRSCSSBSRLH-QFIPXVFZSA-N
MW587.64 g/mol
LogP2.82
Rot. Bonds6

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

N-[1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl]-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 25185451) has the molecular formula C25H28F3N3O6S2 and a molecular weight of 587.64 g/mol. Its IUPAC name is N-[1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl]-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl]-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide
PubChem CID25185451
Molecular FormulaC25H28F3N3O6S2
Molecular Weight587.64 g/mol
Exact Mass587.14
IUPAC NameN-[1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl]-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
InChIInChI=1S/C25H28F3N3O6S2/c1-17(32)31-13-5-8-22(31)24(33)30-14-11-18(12-15-30)29-39(36,37)23-16-20(9-10-21(23)25(26,27)28)38(34,35)19-6-3-2-4-7-19/h2-4,6-7,9-10,16,18,22,29H,5,8,11-15H2,1H3/t22-/m0/s1
InChIKeyOFNCRSCSSBSRLH-QFIPXVFZSA-N
XLogP2.82
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.64
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl]-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl]-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide (CID 25185451) is N-[1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl]-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl]-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl]-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide is CC(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1.
What is the InChIKey of N-[1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl]-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is OFNCRSCSSBSRLH-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28F3N3O6S2/c1-17(32)31-13-5-8-22(31)24(33)30-14-11-18(12-15-30)29-39(36,37)23-16-20(9-10-21(23)25(26,27)28)38(34,35)19-6-3-2-4-7-19/h2-4,6-7,9-10,16,18,22,29H,5,8,11-15H2,1H3/t22-/m0/s1.
What are the key properties of N-[1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl]-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide?
N-[1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl]-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 587.64 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl]-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 25185451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).