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

C24H32ClF2N5O2S — CID 134429603

IUPAC5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylpiperidin-4-yl)amino]cyclohexyl]amino]benzenesulfonamide
SMILESCN1CCC(N(C)[C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3cccc(F)n3)cc2Cl)CC1
InChIInChI=1S/C24H32ClF2N5O2S/c1-31-12-10-16(11-13-31)32(2)21-7-4-3-6-19(21)28-20-15-18(26)22(14-17(20)25)35(33,34)30-24-9-5-8-23(27)29-24/h5,8-9,14-16,19,21,28H,3-4,6-7,10-13H2,1-2H3,(H,29,30)/t19-,21-/m0/s1
InChIKeyHSXIIKULYOUXOB-FPOVZHCZSA-N
MW528.07 g/mol
LogP4.56
Rot. Bonds7

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

5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylpiperidin-4-yl)amino]cyclohexyl]amino]benzenesulfonamide (PubChem CID 134429603) has the molecular formula C24H32ClF2N5O2S and a molecular weight of 528.07 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylpiperidin-4-yl)amino]cyclohexyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylpiperidin-4-yl)amino]cyclohexyl]amino]benzenesulfonamide
PubChem CID134429603
Molecular FormulaC24H32ClF2N5O2S
Molecular Weight528.07 g/mol
Exact Mass527.19
IUPAC Name5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylpiperidin-4-yl)amino]cyclohexyl]amino]benzenesulfonamide
SMILESCN1CCC(N(C)[C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3cccc(F)n3)cc2Cl)CC1
InChIInChI=1S/C24H32ClF2N5O2S/c1-31-12-10-16(11-13-31)32(2)21-7-4-3-6-19(21)28-20-15-18(26)22(14-17(20)25)35(33,34)30-24-9-5-8-23(27)29-24/h5,8-9,14-16,19,21,28H,3-4,6-7,10-13H2,1-2H3,(H,29,30)/t19-,21-/m0/s1
InChIKeyHSXIIKULYOUXOB-FPOVZHCZSA-N
XLogP4.56
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.07
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylpiperidin-4-yl)amino]cyclohexyl]amino]benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylpiperidin-4-yl)amino]cyclohexyl]amino]benzenesulfonamide (CID 134429603) is 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylpiperidin-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-(1-methylpiperidin-4-yl)amino]cyclohexyl]amino]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylpiperidin-4-yl)amino]cyclohexyl]amino]benzenesulfonamide is CN1CCC(N(C)[C@H]2CCCC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3cccc(F)n3)cc2Cl)CC1.
What is the InChIKey of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylpiperidin-4-yl)amino]cyclohexyl]amino]benzenesulfonamide?
The InChIKey is HSXIIKULYOUXOB-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H32ClF2N5O2S/c1-31-12-10-16(11-13-31)32(2)21-7-4-3-6-19(21)28-20-15-18(26)22(14-17(20)25)35(33,34)30-24-9-5-8-23(27)29-24/h5,8-9,14-16,19,21,28H,3-4,6-7,10-13H2,1-2H3,(H,29,30)/t19-,21-/m0/s1.
What are the key properties of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylpiperidin-4-yl)amino]cyclohexyl]amino]benzenesulfonamide?
5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-[methyl-(1-methylpiperidin-4-yl)amino]cyclohexyl]amino]benzenesulfonamide has a molecular weight of 528.07 g/mol, XLogP of 4.56, 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-methylpiperidin-4-yl)amino]cyclohexyl]amino]benzenesulfonamide is sourced from PubChem (CID 134429603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).