5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]benzenesulfonamide

C27H28ClF4N5O2S — CID 134438285

IUPAC5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]benzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H]2CC[C@H](c3cccc(C(F)(F)F)c3)C[C@@H]2N2CCCC2)cc1F
InChIInChI=1S/C27H28ClF4N5O2S/c28-20-14-25(40(38,39)36-26-8-9-33-16-34-26)21(29)15-23(20)35-22-7-6-18(13-24(22)37-10-1-2-11-37)17-4-3-5-19(12-17)27(30,31)32/h3-5,8-9,12,14-16,18,22,24,35H,1-2,6-7,10-11,13H2,(H,33,34,36)/t18-,22-,24-/m0/s1
InChIKeyGYRVYEANGPSPFD-OEOAZWSVSA-N
MW598.07 g/mol
LogP6.30
Rot. Bonds7

About 5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]benzenesulfonamide

5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]benzenesulfonamide (PubChem CID 134438285) has the molecular formula C27H28ClF4N5O2S and a molecular weight of 598.07 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]benzenesulfonamide
PubChem CID134438285
Molecular FormulaC27H28ClF4N5O2S
Molecular Weight598.07 g/mol
Exact Mass597.16
IUPAC Name5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]benzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H]2CC[C@H](c3cccc(C(F)(F)F)c3)C[C@@H]2N2CCCC2)cc1F
InChIInChI=1S/C27H28ClF4N5O2S/c28-20-14-25(40(38,39)36-26-8-9-33-16-34-26)21(29)15-23(20)35-22-7-6-18(13-24(22)37-10-1-2-11-37)17-4-3-5-19(12-17)27(30,31)32/h3-5,8-9,12,14-16,18,22,24,35H,1-2,6-7,10-11,13H2,(H,33,34,36)/t18-,22-,24-/m0/s1
InChIKeyGYRVYEANGPSPFD-OEOAZWSVSA-N
XLogP6.30
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.07
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]benzenesulfonamide (CID 134438285) is 5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]benzenesulfonamide is O=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H]2CC[C@H](c3cccc(C(F)(F)F)c3)C[C@@H]2N2CCCC2)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]benzenesulfonamide?
The InChIKey is GYRVYEANGPSPFD-OEOAZWSVSA-N. The full InChI is InChI=1S/C27H28ClF4N5O2S/c28-20-14-25(40(38,39)36-26-8-9-33-16-34-26)21(29)15-23(20)35-22-7-6-18(13-24(22)37-10-1-2-11-37)17-4-3-5-19(12-17)27(30,31)32/h3-5,8-9,12,14-16,18,22,24,35H,1-2,6-7,10-11,13H2,(H,33,34,36)/t18-,22-,24-/m0/s1.
What are the key properties of 5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]benzenesulfonamide?
5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]benzenesulfonamide has a molecular weight of 598.07 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-pyrimidin-4-yl-4-[[(1S,2S,4S)-2-pyrrolidin-1-yl-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]benzenesulfonamide is sourced from PubChem (CID 134438285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).