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

C24H25ClF4N6O2S — CID 134429698

IUPAC5-chloro-4-[[(3S,4S)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1CN(c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C24H25ClF4N6O2S/c1-34(2)21-13-35(16-5-3-4-15(10-16)24(27,28)29)9-7-19(21)32-20-12-18(26)22(11-17(20)25)38(36,37)33-23-6-8-30-14-31-23/h3-6,8,10-12,14,19,21,32H,7,9,13H2,1-2H3,(H,30,31,33)/t19-,21-/m0/s1
InChIKeyLLGVRAXVKUXGAV-FPOVZHCZSA-N
MW573.02 g/mol
LogP4.71
Rot. Bonds7

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

5-chloro-4-[[(3S,4S)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134429698) has the molecular formula C24H25ClF4N6O2S and a molecular weight of 573.02 g/mol. Its IUPAC name is 5-chloro-4-[[(3S,4S)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[(3S,4S)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID134429698
Molecular FormulaC24H25ClF4N6O2S
Molecular Weight573.02 g/mol
Exact Mass572.14
IUPAC Name5-chloro-4-[[(3S,4S)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C)[C@H]1CN(c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C24H25ClF4N6O2S/c1-34(2)21-13-35(16-5-3-4-15(10-16)24(27,28)29)9-7-19(21)32-20-12-18(26)22(11-17(20)25)38(36,37)33-23-6-8-30-14-31-23/h3-6,8,10-12,14,19,21,32H,7,9,13H2,1-2H3,(H,30,31,33)/t19-,21-/m0/s1
InChIKeyLLGVRAXVKUXGAV-FPOVZHCZSA-N
XLogP4.71
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.02
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(3S,4S)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-4-[[(3S,4S)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 134429698) is 5-chloro-4-[[(3S,4S)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[(3S,4S)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[(3S,4S)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C)[C@H]1CN(c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of 5-chloro-4-[[(3S,4S)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is LLGVRAXVKUXGAV-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H25ClF4N6O2S/c1-34(2)21-13-35(16-5-3-4-15(10-16)24(27,28)29)9-7-19(21)32-20-12-18(26)22(11-17(20)25)38(36,37)33-23-6-8-30-14-31-23/h3-6,8,10-12,14,19,21,32H,7,9,13H2,1-2H3,(H,30,31,33)/t19-,21-/m0/s1.
What are the key properties of 5-chloro-4-[[(3S,4S)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-4-[[(3S,4S)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 573.02 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(3S,4S)-3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]piperidin-4-yl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134429698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).