5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

C24H24ClF4N5O3S — CID 139433632

IUPAC5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2ccnc(C(F)(F)F)c2)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C24H24ClF4N5O3S/c1-34(2)18-9-14(15-5-8-31-22(10-15)24(27,28)29)3-4-19(18)37-20-12-17(26)21(11-16(20)25)38(35,36)33-23-6-7-30-13-32-23/h5-8,10-14,18-19H,3-4,9H2,1-2H3,(H,30,32,33)/t14-,18-,19-/m0/s1
InChIKeyGPBPYHXRHAATCF-JVPBZIDWSA-N
MW574.00 g/mol
LogP5.13
Rot. Bonds7

About 5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139433632) has the molecular formula C24H24ClF4N5O3S and a molecular weight of 574.00 g/mol. Its IUPAC name is 5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139433632
Molecular FormulaC24H24ClF4N5O3S
Molecular Weight574.00 g/mol
Exact Mass573.12
IUPAC Name5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2ccnc(C(F)(F)F)c2)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C24H24ClF4N5O3S/c1-34(2)18-9-14(15-5-8-31-22(10-15)24(27,28)29)3-4-19(18)37-20-12-17(26)21(11-16(20)25)38(35,36)33-23-6-7-30-13-32-23/h5-8,10-14,18-19H,3-4,9H2,1-2H3,(H,30,32,33)/t14-,18-,19-/m0/s1
InChIKeyGPBPYHXRHAATCF-JVPBZIDWSA-N
XLogP5.13
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.00
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 139433632) is 5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@H]1C[C@@H](c2ccnc(C(F)(F)F)c2)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of 5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is GPBPYHXRHAATCF-JVPBZIDWSA-N. The full InChI is InChI=1S/C24H24ClF4N5O3S/c1-34(2)18-9-14(15-5-8-31-22(10-15)24(27,28)29)3-4-19(18)37-20-12-17(26)21(11-16(20)25)38(35,36)33-23-6-7-30-13-32-23/h5-8,10-14,18-19H,3-4,9H2,1-2H3,(H,30,32,33)/t14-,18-,19-/m0/s1.
What are the key properties of 5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 574.00 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(1S,2S,4S)-2-(dimethylamino)-4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]oxy-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139433632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).