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

C24H24ClF4N5O3S — CID 134429906

IUPAC5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN[C@H]1C[C@@H](c2cccc(OC(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C24H24ClF4N5O3S/c1-30-21-10-15(14-3-2-4-16(9-14)37-24(27,28)29)5-6-19(21)33-20-12-18(26)22(11-17(20)25)38(35,36)34-23-7-8-31-13-32-23/h2-4,7-9,11-13,15,19,21,30,33H,5-6,10H2,1H3,(H,31,32,34)/t15-,19-,21-/m0/s1
InChIKeyFNEHBPMIJOXYBN-ZRCAFCQKSA-N
MW574.00 g/mol
LogP5.30
Rot. Bonds8

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

5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134429906) has the molecular formula C24H24ClF4N5O3S and a molecular weight of 574.00 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID134429906
Molecular FormulaC24H24ClF4N5O3S
Molecular Weight574.00 g/mol
Exact Mass573.12
IUPAC Name5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN[C@H]1C[C@@H](c2cccc(OC(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C24H24ClF4N5O3S/c1-30-21-10-15(14-3-2-4-16(9-14)37-24(27,28)29)5-6-19(21)33-20-12-18(26)22(11-17(20)25)38(35,36)34-23-7-8-31-13-32-23/h2-4,7-9,11-13,15,19,21,30,33H,5-6,10H2,1H3,(H,31,32,34)/t15-,19-,21-/m0/s1
InChIKeyFNEHBPMIJOXYBN-ZRCAFCQKSA-N
XLogP5.30
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.00
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide (CID 134429906) is 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide is CN[C@H]1C[C@@H](c2cccc(OC(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is FNEHBPMIJOXYBN-ZRCAFCQKSA-N. The full InChI is InChI=1S/C24H24ClF4N5O3S/c1-30-21-10-15(14-3-2-4-16(9-14)37-24(27,28)29)5-6-19(21)33-20-12-18(26)22(11-17(20)25)38(35,36)34-23-7-8-31-13-32-23/h2-4,7-9,11-13,15,19,21,30,33H,5-6,10H2,1H3,(H,31,32,34)/t15-,19-,21-/m0/s1.
What are the key properties of 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 574.00 g/mol, XLogP of 5.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-(methylamino)-4-[3-(trifluoromethoxy)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134429906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).