5-chloro-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide

C24H25ClF3N5O4S — CID 150101554

IUPAC5-chloro-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(OC(F)(F)F)c2)CC[C@@H]1Oc1ncc(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C24H25ClF3N5O4S/c1-33(2)20-11-16(15-4-3-5-17(10-15)37-24(26,27)28)6-7-21(20)36-23-19(25)12-18(13-30-23)38(34,35)32-22-8-9-29-14-31-22/h3-5,8-10,12-14,16,20-21H,6-7,11H2,1-2H3,(H,29,31,32)/t16-,20-,21-/m0/s1
InChIKeyDVJALVBSEIRAGJ-NDXORKPFSA-N
MW572.01 g/mol
LogP4.87
Rot. Bonds8

About 5-chloro-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide

5-chloro-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide (PubChem CID 150101554) has the molecular formula C24H25ClF3N5O4S and a molecular weight of 572.01 g/mol. Its IUPAC name is 5-chloro-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide.

Molecular Properties

Compound Name5-chloro-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide
PubChem CID150101554
Molecular FormulaC24H25ClF3N5O4S
Molecular Weight572.01 g/mol
Exact Mass571.13
IUPAC Name5-chloro-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(OC(F)(F)F)c2)CC[C@@H]1Oc1ncc(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C24H25ClF3N5O4S/c1-33(2)20-11-16(15-4-3-5-17(10-15)37-24(26,27)28)6-7-21(20)36-23-19(25)12-18(13-30-23)38(34,35)32-22-8-9-29-14-31-22/h3-5,8-10,12-14,16,20-21H,6-7,11H2,1-2H3,(H,29,31,32)/t16-,20-,21-/m0/s1
InChIKeyDVJALVBSEIRAGJ-NDXORKPFSA-N
XLogP4.87
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.01
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide?
The IUPAC name of 5-chloro-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide (CID 150101554) is 5-chloro-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide.
What is the SMILES notation for 5-chloro-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide?
The canonical SMILES for 5-chloro-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide is CN(C)[C@H]1C[C@@H](c2cccc(OC(F)(F)F)c2)CC[C@@H]1Oc1ncc(S(=O)(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of 5-chloro-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide?
The InChIKey is DVJALVBSEIRAGJ-NDXORKPFSA-N. The full InChI is InChI=1S/C24H25ClF3N5O4S/c1-33(2)20-11-16(15-4-3-5-17(10-15)37-24(26,27)28)6-7-21(20)36-23-19(25)12-18(13-30-23)38(34,35)32-22-8-9-29-14-31-22/h3-5,8-10,12-14,16,20-21H,6-7,11H2,1-2H3,(H,29,31,32)/t16-,20-,21-/m0/s1.
What are the key properties of 5-chloro-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide?
5-chloro-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide has a molecular weight of 572.01 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylpyridine-3-sulfonamide is sourced from PubChem (CID 150101554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).