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

C21H26ClF3N4O3S — CID 177005457

IUPAC3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S)-3-methoxy-3-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]benzenesulfonamide
SMILESCO[C@]1(CN(C)C(C)C)CCN(c2cc(F)c(S(=O)(=O)Nc3cccc(F)n3)c(F)c2Cl)C1
InChIInChI=1S/C21H26ClF3N4O3S/c1-13(2)28(3)11-21(32-4)8-9-29(12-21)15-10-14(23)20(19(25)18(15)22)33(30,31)27-17-7-5-6-16(24)26-17/h5-7,10,13H,8-9,11-12H2,1-4H3,(H,26,27)/t21-/m0/s1
InChIKeyUWTCWXOHVYSYKF-NRFANRHFSA-N
MW506.98 g/mol
LogP3.89
Rot. Bonds8

About 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

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 (PubChem CID 177005457) has the molecular formula C21H26ClF3N4O3S and a molecular weight of 506.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S)-3-methoxy-3-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]benzenesulfonamide
PubChem CID177005457
Molecular FormulaC21H26ClF3N4O3S
Molecular Weight506.98 g/mol
Exact Mass506.14
IUPAC Name3-chloro-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-4-[(3S)-3-methoxy-3-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]benzenesulfonamide
SMILESCO[C@]1(CN(C)C(C)C)CCN(c2cc(F)c(S(=O)(=O)Nc3cccc(F)n3)c(F)c2Cl)C1
InChIInChI=1S/C21H26ClF3N4O3S/c1-13(2)28(3)11-21(32-4)8-9-29(12-21)15-10-14(23)20(19(25)18(15)22)33(30,31)27-17-7-5-6-16(24)26-17/h5-7,10,13H,8-9,11-12H2,1-4H3,(H,26,27)/t21-/m0/s1
InChIKeyUWTCWXOHVYSYKF-NRFANRHFSA-N
XLogP3.89
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.98
LogP ≤ 53.89
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@]1(CN(C)C(C)C)CCN(c2cc(F)c(S(=O)(=O)Nc3cccc(F)n3)c(F)c2Cl)C1.
What is the InChIKey of 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?
The InChIKey is UWTCWXOHVYSYKF-NRFANRHFSA-N. The full InChI is InChI=1S/C21H26ClF3N4O3S/c1-13(2)28(3)11-21(32-4)8-9-29(12-21)15-10-14(23)20(19(25)18(15)22)33(30,31)27-17-7-5-6-16(24)26-17/h5-7,10,13H,8-9,11-12H2,1-4H3,(H,26,27)/t21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 506.98 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177005457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).