3-chloro-4-[(2S,4R)-4-[(dimethylamino)methyl]-4-methoxy-2-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

C20H24ClF3N4O3S — CID 177005622

IUPAC3-chloro-4-[(2S,4R)-4-[(dimethylamino)methyl]-4-methoxy-2-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCO[C@@]1(CN(C)C)C[C@H](C)N(c2cc(F)c(S(=O)(=O)Nc3cccc(F)n3)c(F)c2Cl)C1
InChIInChI=1S/C20H24ClF3N4O3S/c1-12-9-20(31-4,10-27(2)3)11-28(12)14-8-13(22)19(18(24)17(14)21)32(29,30)26-16-7-5-6-15(23)25-16/h5-8,12H,9-11H2,1-4H3,(H,25,26)/t12-,20+/m0/s1
InChIKeyRZIOKRGNHLWJQV-FKIZINRSSA-N
MW492.95 g/mol
LogP3.50
Rot. Bonds7

About 3-chloro-4-[(2S,4R)-4-[(dimethylamino)methyl]-4-methoxy-2-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

3-chloro-4-[(2S,4R)-4-[(dimethylamino)methyl]-4-methoxy-2-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 177005622) has the molecular formula C20H24ClF3N4O3S and a molecular weight of 492.95 g/mol. Its IUPAC name is 3-chloro-4-[(2S,4R)-4-[(dimethylamino)methyl]-4-methoxy-2-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-[(2S,4R)-4-[(dimethylamino)methyl]-4-methoxy-2-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID177005622
Molecular FormulaC20H24ClF3N4O3S
Molecular Weight492.95 g/mol
Exact Mass492.12
IUPAC Name3-chloro-4-[(2S,4R)-4-[(dimethylamino)methyl]-4-methoxy-2-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCO[C@@]1(CN(C)C)C[C@H](C)N(c2cc(F)c(S(=O)(=O)Nc3cccc(F)n3)c(F)c2Cl)C1
InChIInChI=1S/C20H24ClF3N4O3S/c1-12-9-20(31-4,10-27(2)3)11-28(12)14-8-13(22)19(18(24)17(14)21)32(29,30)26-16-7-5-6-15(23)25-16/h5-8,12H,9-11H2,1-4H3,(H,25,26)/t12-,20+/m0/s1
InChIKeyRZIOKRGNHLWJQV-FKIZINRSSA-N
XLogP3.50
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.95
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[3-[2-(dimethylamino)ethyl]-3-methoxyazetidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 178026429
3-chloro-4-[(2S,4R)-4-(dimethylamino)-2-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 177006349
3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S)-3-methoxy-3-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]benzenesulfonamide
CID 177005457
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
3-chloro-4-[3-[2-(dimethylamino)ethyl]-3-methylazetidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 178026247
3-chloro-4-[3-cyclopropyl-3-[2-(dimethylamino)ethyl]azetidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 178026394
3-chloro-4-[(3R)-3-cyano-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 177005598
3-chloro-4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 177006486
3-chloro-4-[(3S,4R)-3-(dimethylamino)-6-azaspiro[3.4]octan-6-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 177005875
3,6-dichloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-3-methoxyazetidin-1-yl]benzenesulfonamide
CID 178026406
3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3R)-3-methoxy-3-(1-oxa-7-azaspiro[4.4]nonan-7-ylmethyl)pyrrolidin-1-yl]benzenesulfonamide
CID 177005401
3-chloro-4-[(3S)-3-[[cyclobutyl(methyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 177006296

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2S,4R)-4-[(dimethylamino)methyl]-4-methoxy-2-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-[(2S,4R)-4-[(dimethylamino)methyl]-4-methoxy-2-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (CID 177005622) is 3-chloro-4-[(2S,4R)-4-[(dimethylamino)methyl]-4-methoxy-2-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-[(2S,4R)-4-[(dimethylamino)methyl]-4-methoxy-2-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-[(2S,4R)-4-[(dimethylamino)methyl]-4-methoxy-2-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is CO[C@@]1(CN(C)C)C[C@H](C)N(c2cc(F)c(S(=O)(=O)Nc3cccc(F)n3)c(F)c2Cl)C1.
What is the InChIKey of 3-chloro-4-[(2S,4R)-4-[(dimethylamino)methyl]-4-methoxy-2-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is RZIOKRGNHLWJQV-FKIZINRSSA-N. The full InChI is InChI=1S/C20H24ClF3N4O3S/c1-12-9-20(31-4,10-27(2)3)11-28(12)14-8-13(22)19(18(24)17(14)21)32(29,30)26-16-7-5-6-15(23)25-16/h5-8,12H,9-11H2,1-4H3,(H,25,26)/t12-,20+/m0/s1.
What are the key properties of 3-chloro-4-[(2S,4R)-4-[(dimethylamino)methyl]-4-methoxy-2-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
3-chloro-4-[(2S,4R)-4-[(dimethylamino)methyl]-4-methoxy-2-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 492.95 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2S,4R)-4-[(dimethylamino)methyl]-4-methoxy-2-methylpyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 177005622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).