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

C28H30F5N5O2S — CID 139433546

IUPAC4-[[(1S,2S,4S)-2-[cyclobutyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C1CCC1)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1F
InChIInChI=1S/C28H30F5N5O2S/c1-38(20-6-3-7-20)25-13-18(17-4-2-5-19(12-17)28(31,32)33)8-9-23(25)36-24-14-22(30)26(15-21(24)29)41(39,40)37-27-10-11-34-16-35-27/h2,4-5,10-12,14-16,18,20,23,25,36H,3,6-9,13H2,1H3,(H,34,35,37)/t18-,23-,25-/m0/s1
InChIKeyXHDPQNWUTUTHGO-WYRQLCSISA-N
MW595.64 g/mol
LogP6.18
Rot. Bonds8

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

4-[[(1S,2S,4S)-2-[cyclobutyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139433546) has the molecular formula C28H30F5N5O2S and a molecular weight of 595.64 g/mol. Its IUPAC name is 4-[[(1S,2S,4S)-2-[cyclobutyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(1S,2S,4S)-2-[cyclobutyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139433546
Molecular FormulaC28H30F5N5O2S
Molecular Weight595.64 g/mol
Exact Mass595.20
IUPAC Name4-[[(1S,2S,4S)-2-[cyclobutyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C1CCC1)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1F
InChIInChI=1S/C28H30F5N5O2S/c1-38(20-6-3-7-20)25-13-18(17-4-2-5-19(12-17)28(31,32)33)8-9-23(25)36-24-14-22(30)26(15-21(24)29)41(39,40)37-27-10-11-34-16-35-27/h2,4-5,10-12,14-16,18,20,23,25,36H,3,6-9,13H2,1H3,(H,34,35,37)/t18-,23-,25-/m0/s1
InChIKeyXHDPQNWUTUTHGO-WYRQLCSISA-N
XLogP6.18
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.64
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S,4S)-2-[cyclobutyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[[(1S,2S,4S)-2-[cyclobutyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 139433546) is 4-[[(1S,2S,4S)-2-[cyclobutyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[(1S,2S,4S)-2-[cyclobutyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[[(1S,2S,4S)-2-[cyclobutyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C1CCC1)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1F.
What is the InChIKey of 4-[[(1S,2S,4S)-2-[cyclobutyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is XHDPQNWUTUTHGO-WYRQLCSISA-N. The full InChI is InChI=1S/C28H30F5N5O2S/c1-38(20-6-3-7-20)25-13-18(17-4-2-5-19(12-17)28(31,32)33)8-9-23(25)36-24-14-22(30)26(15-21(24)29)41(39,40)37-27-10-11-34-16-35-27/h2,4-5,10-12,14-16,18,20,23,25,36H,3,6-9,13H2,1H3,(H,34,35,37)/t18-,23-,25-/m0/s1.
What are the key properties of 4-[[(1S,2S,4S)-2-[cyclobutyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide?
4-[[(1S,2S,4S)-2-[cyclobutyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 595.64 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S,4S)-2-[cyclobutyl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2,5-difluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139433546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).