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

C26H28ClF4N5O3S — CID 139433635

IUPAC5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-[2-hydroxyethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(CCO)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C26H28ClF4N5O3S/c1-36(9-10-37)23-12-17(16-3-2-4-18(11-16)26(29,30)31)5-6-21(23)34-22-14-20(28)24(13-19(22)27)40(38,39)35-25-7-8-32-15-33-25/h2-4,7-8,11,13-15,17,21,23,34,37H,5-6,9-10,12H2,1H3,(H,32,33,35)/t17-,21-,23-/m0/s1
InChIKeyTVJLLZVOCDDGSY-HYVJGQCMSA-N
MW602.05 g/mol
LogP5.13
Rot. Bonds9

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

5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-[2-hydroxyethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139433635) has the molecular formula C26H28ClF4N5O3S and a molecular weight of 602.05 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-[2-hydroxyethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-[2-hydroxyethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139433635
Molecular FormulaC26H28ClF4N5O3S
Molecular Weight602.05 g/mol
Exact Mass601.15
IUPAC Name5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-[2-hydroxyethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(CCO)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C26H28ClF4N5O3S/c1-36(9-10-37)23-12-17(16-3-2-4-18(11-16)26(29,30)31)5-6-21(23)34-22-14-20(28)24(13-19(22)27)40(38,39)35-25-7-8-32-15-33-25/h2-4,7-8,11,13-15,17,21,23,34,37H,5-6,9-10,12H2,1H3,(H,32,33,35)/t17-,21-,23-/m0/s1
InChIKeyTVJLLZVOCDDGSY-HYVJGQCMSA-N
XLogP5.13
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.05
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-[2-hydroxyethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-[2-hydroxyethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-[2-hydroxyethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide (CID 139433635) is 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-[2-hydroxyethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-[2-hydroxyethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-[2-hydroxyethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide is CN(CCO)[C@H]1C[C@@H](c2cccc(C(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-[2-hydroxyethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is TVJLLZVOCDDGSY-HYVJGQCMSA-N. The full InChI is InChI=1S/C26H28ClF4N5O3S/c1-36(9-10-37)23-12-17(16-3-2-4-18(11-16)26(29,30)31)5-6-21(23)34-22-14-20(28)24(13-19(22)27)40(38,39)35-25-7-8-32-15-33-25/h2-4,7-8,11,13-15,17,21,23,34,37H,5-6,9-10,12H2,1H3,(H,32,33,35)/t17-,21-,23-/m0/s1.
What are the key properties of 5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-[2-hydroxyethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-2-fluoro-4-[[(1S,2S,4S)-2-[2-hydroxyethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 602.05 g/mol, XLogP of 5.13, 9 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-[2-hydroxyethyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139433635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).