3-chloro-4-[(3S)-3-[[cyclobutyl(methyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

C21H24ClF3N4O2S — CID 177006296

IUPAC3-chloro-4-[(3S)-3-[[cyclobutyl(methyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCN(C[C@@H]1CCN(c2cc(F)c(S(=O)(=O)Nc3cccc(F)n3)c(F)c2Cl)C1)C1CCC1
InChIInChI=1S/C21H24ClF3N4O2S/c1-28(14-4-2-5-14)11-13-8-9-29(12-13)16-10-15(23)21(20(25)19(16)22)32(30,31)27-18-7-3-6-17(24)26-18/h3,6-7,10,13-14H,2,4-5,8-9,11-12H2,1H3,(H,26,27)/t13-/m0/s1
InChIKeyUPEHBIIHZYBOPB-ZDUSSCGKSA-N
MW488.96 g/mol
LogP4.26
Rot. Bonds7

About 3-chloro-4-[(3S)-3-[[cyclobutyl(methyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

3-chloro-4-[(3S)-3-[[cyclobutyl(methyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 177006296) has the molecular formula C21H24ClF3N4O2S and a molecular weight of 488.96 g/mol. Its IUPAC name is 3-chloro-4-[(3S)-3-[[cyclobutyl(methyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-[(3S)-3-[[cyclobutyl(methyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID177006296
Molecular FormulaC21H24ClF3N4O2S
Molecular Weight488.96 g/mol
Exact Mass488.13
IUPAC Name3-chloro-4-[(3S)-3-[[cyclobutyl(methyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCN(C[C@@H]1CCN(c2cc(F)c(S(=O)(=O)Nc3cccc(F)n3)c(F)c2Cl)C1)C1CCC1
InChIInChI=1S/C21H24ClF3N4O2S/c1-28(14-4-2-5-14)11-13-8-9-29(12-13)16-10-15(23)21(20(25)19(16)22)32(30,31)27-18-7-3-6-17(24)26-18/h3,6-7,10,13-14H,2,4-5,8-9,11-12H2,1H3,(H,26,27)/t13-/m0/s1
InChIKeyUPEHBIIHZYBOPB-ZDUSSCGKSA-N
XLogP4.26
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.96
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3S)-3-[[cyclobutyl(methyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-[(3S)-3-[[cyclobutyl(methyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (CID 177006296) is 3-chloro-4-[(3S)-3-[[cyclobutyl(methyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-[(3S)-3-[[cyclobutyl(methyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-[(3S)-3-[[cyclobutyl(methyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is CN(C[C@@H]1CCN(c2cc(F)c(S(=O)(=O)Nc3cccc(F)n3)c(F)c2Cl)C1)C1CCC1.
What is the InChIKey of 3-chloro-4-[(3S)-3-[[cyclobutyl(methyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is UPEHBIIHZYBOPB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24ClF3N4O2S/c1-28(14-4-2-5-14)11-13-8-9-29(12-13)16-10-15(23)21(20(25)19(16)22)32(30,31)27-18-7-3-6-17(24)26-18/h3,6-7,10,13-14H,2,4-5,8-9,11-12H2,1H3,(H,26,27)/t13-/m0/s1.
What are the key properties of 3-chloro-4-[(3S)-3-[[cyclobutyl(methyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
3-chloro-4-[(3S)-3-[[cyclobutyl(methyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 488.96 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3S)-3-[[cyclobutyl(methyl)amino]methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 177006296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).