5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R)-3-methoxy-3-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]benzenesulfonamide

About 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R)-3-methoxy-3-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]benzenesulfonamide

5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R)-3-methoxy-3-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]benzenesulfonamide (PubChem CID 177006179) has the molecular formula C21H27ClF2N4O3S and a molecular weight of 488.99 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R)-3-methoxy-3-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name	5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R)-3-methoxy-3-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]benzenesulfonamide
PubChem CID	177006179
Molecular Formula	C21H27ClF2N4O3S
Molecular Weight	488.99 g/mol
Exact Mass	488.15
IUPAC Name	5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R)-3-methoxy-3-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]benzenesulfonamide
SMILES	CO[C@@]1(CN(C)C(C)C)CCN(c2cc(F)c(S(=O)(=O)Nc3cccc(F)n3)cc2Cl)C1
InChI	InChI=1S/C21H27ClF2N4O3S/c1-14(2)27(3)12-21(31-4)8-9-28(13-21)17-11-16(23)18(10-15(17)22)32(29,30)26-20-7-5-6-19(24)25-20/h5-7,10-11,14H,8-9,12-13H2,1-4H3,(H,25,26)/t21-/m1/s1
InChIKey	XOUBTNXWAPIVIU-OAQYLSRUSA-N
XLogP	3.75
TPSA	74.77 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.99
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R)-3-methoxy-3-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]benzenesulfonamide?

The IUPAC name of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R)-3-methoxy-3-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]benzenesulfonamide (CID 177006179) is 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R)-3-methoxy-3-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]benzenesulfonamide.

What is the SMILES notation for 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R)-3-methoxy-3-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]benzenesulfonamide?

The canonical SMILES for 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R)-3-methoxy-3-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]benzenesulfonamide is CO[C@@]1(CN(C)C(C)C)CCN(c2cc(F)c(S(=O)(=O)Nc3cccc(F)n3)cc2Cl)C1.

What is the InChIKey of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R)-3-methoxy-3-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]benzenesulfonamide?

The InChIKey is XOUBTNXWAPIVIU-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H27ClF2N4O3S/c1-14(2)27(3)12-21(31-4)8-9-28(13-21)17-11-16(23)18(10-15(17)22)32(29,30)26-20-7-5-6-19(24)25-20/h5-7,10-11,14H,8-9,12-13H2,1-4H3,(H,25,26)/t21-/m1/s1.

What are the key properties of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R)-3-methoxy-3-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]benzenesulfonamide?

5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R)-3-methoxy-3-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 488.99 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R)-3-methoxy-3-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 177006179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).