5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylazetidin-3-yl)amino]cyclohexyl]amino]benzenesulfonamide

C22H28ClF2N5O2S — CID 134429592

IUPAC5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylazetidin-3-yl)amino]cyclohexyl]amino]benzenesulfonamide
SMILESCN1CC(N(C)[C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3cccc(F)n3)cc2Cl)C1
InChIInChI=1S/C22H28ClF2N5O2S/c1-29-12-14(13-29)30(2)19-7-4-3-6-17(19)26-18-11-16(24)20(10-15(18)23)33(31,32)28-22-9-5-8-21(25)27-22/h5,8-11,14,17,19,26H,3-4,6-7,12-13H2,1-2H3,(H,27,28)/t17-,19-/m0/s1
InChIKeySXSOBYMTNZGFAE-HKUYNNGSSA-N
MW500.02 g/mol
LogP3.78
Rot. Bonds7

About 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylazetidin-3-yl)amino]cyclohexyl]amino]benzenesulfonamide

5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylazetidin-3-yl)amino]cyclohexyl]amino]benzenesulfonamide (PubChem CID 134429592) has the molecular formula C22H28ClF2N5O2S and a molecular weight of 500.02 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylazetidin-3-yl)amino]cyclohexyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylazetidin-3-yl)amino]cyclohexyl]amino]benzenesulfonamide
PubChem CID134429592
Molecular FormulaC22H28ClF2N5O2S
Molecular Weight500.02 g/mol
Exact Mass499.16
IUPAC Name5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylazetidin-3-yl)amino]cyclohexyl]amino]benzenesulfonamide
SMILESCN1CC(N(C)[C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3cccc(F)n3)cc2Cl)C1
InChIInChI=1S/C22H28ClF2N5O2S/c1-29-12-14(13-29)30(2)19-7-4-3-6-17(19)26-18-11-16(24)20(10-15(18)23)33(31,32)28-22-9-5-8-21(25)27-22/h5,8-11,14,17,19,26H,3-4,6-7,12-13H2,1-2H3,(H,27,28)/t17-,19-/m0/s1
InChIKeySXSOBYMTNZGFAE-HKUYNNGSSA-N
XLogP3.78
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.02
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylazetidin-3-yl)amino]cyclohexyl]amino]benzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylazetidin-3-yl)amino]cyclohexyl]amino]benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylazetidin-3-yl)amino]cyclohexyl]amino]benzenesulfonamide (CID 134429592) is 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylazetidin-3-yl)amino]cyclohexyl]amino]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylazetidin-3-yl)amino]cyclohexyl]amino]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylazetidin-3-yl)amino]cyclohexyl]amino]benzenesulfonamide is CN1CC(N(C)[C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3cccc(F)n3)cc2Cl)C1.
What is the InChIKey of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylazetidin-3-yl)amino]cyclohexyl]amino]benzenesulfonamide?
The InChIKey is SXSOBYMTNZGFAE-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H28ClF2N5O2S/c1-29-12-14(13-29)30(2)19-7-4-3-6-17(19)26-18-11-16(24)20(10-15(18)23)33(31,32)28-22-9-5-8-21(25)27-22/h5,8-11,14,17,19,26H,3-4,6-7,12-13H2,1-2H3,(H,27,28)/t17-,19-/m0/s1.
What are the key properties of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylazetidin-3-yl)amino]cyclohexyl]amino]benzenesulfonamide?
5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylazetidin-3-yl)amino]cyclohexyl]amino]benzenesulfonamide has a molecular weight of 500.02 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylazetidin-3-yl)amino]cyclohexyl]amino]benzenesulfonamide is sourced from PubChem (CID 134429592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).