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

C23H30ClF2N5O2S — CID 134429601

IUPAC5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl(piperidin-4-yl)amino]cyclohexyl]amino]benzenesulfonamide
SMILESCN(C1CCNCC1)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2cccc(F)n2)cc1Cl
InChIInChI=1S/C23H30ClF2N5O2S/c1-31(15-9-11-27-12-10-15)20-6-3-2-5-18(20)28-19-14-17(25)21(13-16(19)24)34(32,33)30-23-8-4-7-22(26)29-23/h4,7-8,13-15,18,20,27-28H,2-3,5-6,9-12H2,1H3,(H,29,30)/t18-,20-/m0/s1
InChIKeyXPVYCGXMZRASIX-ICSRJNTNSA-N
MW514.04 g/mol
LogP4.22
Rot. Bonds7

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

5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl(piperidin-4-yl)amino]cyclohexyl]amino]benzenesulfonamide (PubChem CID 134429601) has the molecular formula C23H30ClF2N5O2S and a molecular weight of 514.04 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl(piperidin-4-yl)amino]cyclohexyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl(piperidin-4-yl)amino]cyclohexyl]amino]benzenesulfonamide
PubChem CID134429601
Molecular FormulaC23H30ClF2N5O2S
Molecular Weight514.04 g/mol
Exact Mass513.18
IUPAC Name5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl(piperidin-4-yl)amino]cyclohexyl]amino]benzenesulfonamide
SMILESCN(C1CCNCC1)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2cccc(F)n2)cc1Cl
InChIInChI=1S/C23H30ClF2N5O2S/c1-31(15-9-11-27-12-10-15)20-6-3-2-5-18(20)28-19-14-17(25)21(13-16(19)24)34(32,33)30-23-8-4-7-22(26)29-23/h4,7-8,13-15,18,20,27-28H,2-3,5-6,9-12H2,1H3,(H,29,30)/t18-,20-/m0/s1
InChIKeyXPVYCGXMZRASIX-ICSRJNTNSA-N
XLogP4.22
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.04
LogP ≤ 54.22
H-Bond Donors ≤ 53
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(piperidin-4-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(piperidin-4-yl)amino]cyclohexyl]amino]benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl(piperidin-4-yl)amino]cyclohexyl]amino]benzenesulfonamide (CID 134429601) is 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl(piperidin-4-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(piperidin-4-yl)amino]cyclohexyl]amino]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl(piperidin-4-yl)amino]cyclohexyl]amino]benzenesulfonamide is CN(C1CCNCC1)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2cccc(F)n2)cc1Cl.
What is the InChIKey of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl(piperidin-4-yl)amino]cyclohexyl]amino]benzenesulfonamide?
The InChIKey is XPVYCGXMZRASIX-ICSRJNTNSA-N. The full InChI is InChI=1S/C23H30ClF2N5O2S/c1-31(15-9-11-27-12-10-15)20-6-3-2-5-18(20)28-19-14-17(25)21(13-16(19)24)34(32,33)30-23-8-4-7-22(26)29-23/h4,7-8,13-15,18,20,27-28H,2-3,5-6,9-12H2,1H3,(H,29,30)/t18-,20-/m0/s1.
What are the key properties of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl(piperidin-4-yl)amino]cyclohexyl]amino]benzenesulfonamide?
5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl(piperidin-4-yl)amino]cyclohexyl]amino]benzenesulfonamide has a molecular weight of 514.04 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 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(piperidin-4-yl)amino]cyclohexyl]amino]benzenesulfonamide is sourced from PubChem (CID 134429601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).