4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

C22H21ClF2N4O2S — CID 134585336

IUPAC4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(NCc2ccccc2CN2CCC2)cc1F
InChIInChI=1S/C22H21ClF2N4O2S/c23-17-11-20(32(30,31)28-22-8-3-7-21(25)27-22)18(24)12-19(17)26-13-15-5-1-2-6-16(15)14-29-9-4-10-29/h1-3,5-8,11-12,26H,4,9-10,13-14H2,(H,27,28)
InChIKeyHTAYXPPAYZCKKD-UHFFFAOYSA-N
MW478.95 g/mol
LogP4.63
Rot. Bonds8

About 4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 134585336) has the molecular formula C22H21ClF2N4O2S and a molecular weight of 478.95 g/mol. Its IUPAC name is 4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID134585336
Molecular FormulaC22H21ClF2N4O2S
Molecular Weight478.95 g/mol
Exact Mass478.10
IUPAC Name4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(NCc2ccccc2CN2CCC2)cc1F
InChIInChI=1S/C22H21ClF2N4O2S/c23-17-11-20(32(30,31)28-22-8-3-7-21(25)27-22)18(24)12-19(17)26-13-15-5-1-2-6-16(15)14-29-9-4-10-29/h1-3,5-8,11-12,26H,4,9-10,13-14H2,(H,27,28)
InChIKeyHTAYXPPAYZCKKD-UHFFFAOYSA-N
XLogP4.63
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.95
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide
CID 118109168
US10227338, Example 112
CID 129135790
US10227338, Example 109
CID 129135800
US10227338, Example 104
CID 129135889
US10227338, Example 110
CID 129136095
US10246453, Example 260
CID 132141569
US10457654, Example 35
CID 134429575
US10457654, Example 55
CID 134429582
US10457654, Example 63
CID 134429592
US10457654, Example 85
CID 134429595
US10457654, Example 106
CID 134429598
US10457654, Example 99
CID 134429599

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (CID 134585336) is 4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is O=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(NCc2ccccc2CN2CCC2)cc1F.
What is the InChIKey of 4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is HTAYXPPAYZCKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N4O2S/c23-17-11-20(32(30,31)28-22-8-3-7-21(25)27-22)18(24)12-19(17)26-13-15-5-1-2-6-16(15)14-29-9-4-10-29/h1-3,5-8,11-12,26H,4,9-10,13-14H2,(H,27,28).
What are the key properties of 4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 478.95 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 134585336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).