5-chloro-4-[[(1S,2S,4S)-4-[3-(difluoromethoxy)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

C25H27ClF3N5O3S — CID 139433630

IUPAC5-chloro-4-[[(1S,2S,4S)-4-[3-(difluoromethoxy)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(OC(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C25H27ClF3N5O3S/c1-34(2)22-11-16(15-4-3-5-17(10-15)37-25(28)29)6-7-20(22)32-21-13-19(27)23(12-18(21)26)38(35,36)33-24-8-9-30-14-31-24/h3-5,8-10,12-14,16,20,22,25,32H,6-7,11H2,1-2H3,(H,30,31,33)/t16-,20-,22-/m0/s1
InChIKeyCZBRRFOWIVYWKE-BUKVSMQUSA-N
MW570.04 g/mol
LogP5.35
Rot. Bonds9

About 5-chloro-4-[[(1S,2S,4S)-4-[3-(difluoromethoxy)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide

5-chloro-4-[[(1S,2S,4S)-4-[3-(difluoromethoxy)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139433630) has the molecular formula C25H27ClF3N5O3S and a molecular weight of 570.04 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S,4S)-4-[3-(difluoromethoxy)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[(1S,2S,4S)-4-[3-(difluoromethoxy)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139433630
Molecular FormulaC25H27ClF3N5O3S
Molecular Weight570.04 g/mol
Exact Mass569.15
IUPAC Name5-chloro-4-[[(1S,2S,4S)-4-[3-(difluoromethoxy)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(OC(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C25H27ClF3N5O3S/c1-34(2)22-11-16(15-4-3-5-17(10-15)37-25(28)29)6-7-20(22)32-21-13-19(27)23(12-18(21)26)38(35,36)33-24-8-9-30-14-31-24/h3-5,8-10,12-14,16,20,22,25,32H,6-7,11H2,1-2H3,(H,30,31,33)/t16-,20-,22-/m0/s1
InChIKeyCZBRRFOWIVYWKE-BUKVSMQUSA-N
XLogP5.35
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.04
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1S,2S,4S)-4-[3-(difluoromethoxy)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[[(1S,2S,4S)-4-[3-(difluoromethoxy)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 139433630) is 5-chloro-4-[[(1S,2S,4S)-4-[3-(difluoromethoxy)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[(1S,2S,4S)-4-[3-(difluoromethoxy)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[(1S,2S,4S)-4-[3-(difluoromethoxy)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@H]1C[C@@H](c2cccc(OC(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of 5-chloro-4-[[(1S,2S,4S)-4-[3-(difluoromethoxy)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is CZBRRFOWIVYWKE-BUKVSMQUSA-N. The full InChI is InChI=1S/C25H27ClF3N5O3S/c1-34(2)22-11-16(15-4-3-5-17(10-15)37-25(28)29)6-7-20(22)32-21-13-19(27)23(12-18(21)26)38(35,36)33-24-8-9-30-14-31-24/h3-5,8-10,12-14,16,20,22,25,32H,6-7,11H2,1-2H3,(H,30,31,33)/t16-,20-,22-/m0/s1.
What are the key properties of 5-chloro-4-[[(1S,2S,4S)-4-[3-(difluoromethoxy)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-4-[[(1S,2S,4S)-4-[3-(difluoromethoxy)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 570.04 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(1S,2S,4S)-4-[3-(difluoromethoxy)phenyl]-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139433630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).