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

C27H30ClF4N5O3S — CID 139433751

IUPAC5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[methyl-[2-(methylamino)ethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCNCCN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C27H30ClF4N5O3S/c1-33-10-11-37(2)22-13-18(17-4-3-5-19(12-17)27(30,31)32)6-7-23(22)40-24-15-21(29)25(14-20(24)28)41(38,39)36-26-8-9-34-16-35-26/h3-5,8-9,12,14-16,18,22-23,33H,6-7,10-11,13H2,1-2H3,(H,34,35,36)/t18-,22-,23-/m0/s1
InChIKeyNTORDTUSJUCUAY-TZYHBYERSA-N
MW616.08 g/mol
LogP5.32
Rot. Bonds10

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

5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[methyl-[2-(methylamino)ethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139433751) has the molecular formula C27H30ClF4N5O3S and a molecular weight of 616.08 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[methyl-[2-(methylamino)ethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[methyl-[2-(methylamino)ethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139433751
Molecular FormulaC27H30ClF4N5O3S
Molecular Weight616.08 g/mol
Exact Mass615.17
IUPAC Name5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[methyl-[2-(methylamino)ethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCNCCN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C27H30ClF4N5O3S/c1-33-10-11-37(2)22-13-18(17-4-3-5-19(12-17)27(30,31)32)6-7-23(22)40-24-15-21(29)25(14-20(24)28)41(38,39)36-26-8-9-34-16-35-26/h3-5,8-9,12,14-16,18,22-23,33H,6-7,10-11,13H2,1-2H3,(H,34,35,36)/t18-,22-,23-/m0/s1
InChIKeyNTORDTUSJUCUAY-TZYHBYERSA-N
XLogP5.32
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.08
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[methyl-[2-(methylamino)ethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-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-[methyl-[2-(methylamino)ethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[methyl-[2-(methylamino)ethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide (CID 139433751) is 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[methyl-[2-(methylamino)ethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[methyl-[2-(methylamino)ethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[methyl-[2-(methylamino)ethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide is CNCCN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[methyl-[2-(methylamino)ethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is NTORDTUSJUCUAY-TZYHBYERSA-N. The full InChI is InChI=1S/C27H30ClF4N5O3S/c1-33-10-11-37(2)22-13-18(17-4-3-5-19(12-17)27(30,31)32)6-7-23(22)40-24-15-21(29)25(14-20(24)28)41(38,39)36-26-8-9-34-16-35-26/h3-5,8-9,12,14-16,18,22-23,33H,6-7,10-11,13H2,1-2H3,(H,34,35,36)/t18-,22-,23-/m0/s1.
What are the key properties of 5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[methyl-[2-(methylamino)ethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-2-fluoro-4-[(1S,2S,4S)-2-[methyl-[2-(methylamino)ethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 616.08 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 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-[methyl-[2-(methylamino)ethyl]amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139433751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).