4-[(3R)-3-[[tert-butyl(methyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

C22H28ClF3N4O3S — CID 177005664

About 4-[(3R)-3-[[tert-butyl(methyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

4-[(3R)-3-[[tert-butyl(methyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 177005664) has the molecular formula C22H28ClF3N4O3S and a molecular weight of 521.01 g/mol. Its IUPAC name is 4-[(3R)-3-[[tert-butyl(methyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(3R)-3-[[tert-butyl(methyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
• PubChem CID: 177005664
• Molecular Formula: C22H28ClF3N4O3S
• Molecular Weight: 521.01 g/mol
• Exact Mass: 520.15
• IUPAC Name: 4-[(3R)-3-[[tert-butyl(methyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
• SMILES: CO[C@@]1(CN(C)C(C)(C)C)CCN(c2cc(F)c(S(=O)(=O)Nc3cccc(F)n3)c(F)c2Cl)C1
• InChI: InChI=1S/C22H28ClF3N4O3S/c1-21(2,3)29(4)12-22(33-5)9-10-30(13-22)15-11-14(24)20(19(26)18(15)23)34(31,32)28-17-8-6-7-16(25)27-17/h6-8,11H,9-10,12-13H2,1-5H3,(H,27,28)/t22-/m1/s1
• InChIKey: PSSQKEIDMBVWET-JOCHJYFZSA-N
• XLogP: 4.28
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.01
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[[tert-butyl(methyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?

The IUPAC name of 4-[(3R)-3-[[tert-butyl(methyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (CID 177005664) is 4-[(3R)-3-[[tert-butyl(methyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.

What is the SMILES notation for 4-[(3R)-3-[[tert-butyl(methyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?

The canonical SMILES for 4-[(3R)-3-[[tert-butyl(methyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is CO[C@@]1(CN(C)C(C)(C)C)CCN(c2cc(F)c(S(=O)(=O)Nc3cccc(F)n3)c(F)c2Cl)C1.

What is the InChIKey of 4-[(3R)-3-[[tert-butyl(methyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?

The InChIKey is PSSQKEIDMBVWET-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H28ClF3N4O3S/c1-21(2,3)29(4)12-22(33-5)9-10-30(13-22)15-11-14(24)20(19(26)18(15)23)34(31,32)28-17-8-6-7-16(25)27-17/h6-8,11H,9-10,12-13H2,1-5H3,(H,27,28)/t22-/m1/s1.

What are the key properties of 4-[(3R)-3-[[tert-butyl(methyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?

4-[(3R)-3-[[tert-butyl(methyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 521.01 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-[[tert-butyl(methyl)amino]methyl]-3-methoxypyrrolidin-1-yl]-3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 177005664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).