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

C18H20ClF3N4O2S — CID 177006486

IUPAC3-chloro-4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCN(C)CC1CCN(c2cc(F)c(S(=O)(=O)Nc3cccc(F)n3)c(F)c2Cl)C1
InChIInChI=1S/C18H20ClF3N4O2S/c1-25(2)9-11-6-7-26(10-11)13-8-12(20)18(17(22)16(13)19)29(27,28)24-15-5-3-4-14(21)23-15/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,23,24)
InChIKeyPAZIUXMDOMBKAX-UHFFFAOYSA-N
MW448.90 g/mol
LogP3.34
Rot. Bonds6

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

3-chloro-4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 177006486) has the molecular formula C18H20ClF3N4O2S and a molecular weight of 448.90 g/mol. Its IUPAC name is 3-chloro-4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID177006486
Molecular FormulaC18H20ClF3N4O2S
Molecular Weight448.90 g/mol
Exact Mass448.09
IUPAC Name3-chloro-4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCN(C)CC1CCN(c2cc(F)c(S(=O)(=O)Nc3cccc(F)n3)c(F)c2Cl)C1
InChIInChI=1S/C18H20ClF3N4O2S/c1-25(2)9-11-6-7-26(10-11)13-8-12(20)18(17(22)16(13)19)29(27,28)24-15-5-3-4-14(21)23-15/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,23,24)
InChIKeyPAZIUXMDOMBKAX-UHFFFAOYSA-N
XLogP3.34
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 53.34
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-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (CID 177006486) is 3-chloro-4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is CN(C)CC1CCN(c2cc(F)c(S(=O)(=O)Nc3cccc(F)n3)c(F)c2Cl)C1.
What is the InChIKey of 3-chloro-4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is PAZIUXMDOMBKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N4O2S/c1-25(2)9-11-6-7-26(10-11)13-8-12(20)18(17(22)16(13)19)29(27,28)24-15-5-3-4-14(21)23-15/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,23,24).
What are the key properties of 3-chloro-4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
3-chloro-4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 448.90 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 177006486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).