1-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(1-methoxyethenyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-pyridinyl]methanesulfonamide

C28H30F3N3O5S2 — CID 146298220

About 1-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(1-methoxyethenyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-pyridinyl]methanesulfonamide

1-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(1-methoxyethenyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 146298220) has the molecular formula C28H30F3N3O5S2 and a molecular weight of 609.69 g/mol. Its IUPAC name is 1-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(1-methoxyethenyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

• Compound Name: 1-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(1-methoxyethenyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-pyridinyl]methanesulfonamide
• PubChem CID: 146298220
• Molecular Formula: C28H30F3N3O5S2
• Molecular Weight: 609.69 g/mol
• Exact Mass: 609.16
• IUPAC Name: 1-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(1-methoxyethenyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-pyridinyl]methanesulfonamide
• SMILES: C=C(OC)[C@@H]1CC(c2ccc(C(F)(F)F)cc2)CN1c1ccc(NS(=O)(=O)Cc2ccc(S(=O)(=O)CC)cc2)cn1
• InChI: InChI=1S/C28H30F3N3O5S2/c1-4-40(35,36)25-12-5-20(6-13-25)18-41(37,38)33-24-11-14-27(32-16-24)34-17-22(15-26(34)19(2)39-3)21-7-9-23(10-8-21)28(29,30)31/h5-14,16,22,26,33H,2,4,15,17-18H2,1,3H3/t22?,26-/m0/s1
• InChIKey: GWYBHRGQBLBDRU-XGCAABAXSA-N
• XLogP: 5.36
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.69
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(1-methoxyethenyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-pyridinyl]methanesulfonamide?

The IUPAC name of 1-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(1-methoxyethenyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-pyridinyl]methanesulfonamide (CID 146298220) is 1-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(1-methoxyethenyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-pyridinyl]methanesulfonamide.

What is the SMILES notation for 1-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(1-methoxyethenyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-pyridinyl]methanesulfonamide?

The canonical SMILES for 1-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(1-methoxyethenyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-pyridinyl]methanesulfonamide is C=C(OC)[C@@H]1CC(c2ccc(C(F)(F)F)cc2)CN1c1ccc(NS(=O)(=O)Cc2ccc(S(=O)(=O)CC)cc2)cn1.

What is the InChIKey of 1-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(1-methoxyethenyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-pyridinyl]methanesulfonamide?

The InChIKey is GWYBHRGQBLBDRU-XGCAABAXSA-N. The full InChI is InChI=1S/C28H30F3N3O5S2/c1-4-40(35,36)25-12-5-20(6-13-25)18-41(37,38)33-24-11-14-27(32-16-24)34-17-22(15-26(34)19(2)39-3)21-7-9-23(10-8-21)28(29,30)31/h5-14,16,22,26,33H,2,4,15,17-18H2,1,3H3/t22?,26-/m0/s1.

What are the key properties of 1-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(1-methoxyethenyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-pyridinyl]methanesulfonamide?

1-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(1-methoxyethenyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 609.69 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-ethylsulfonylphenyl)-N-[6-[(2S)-2-(1-methoxyethenyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 146298220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).