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

C27H29ClF4N6O2S — CID 139433625

IUPAC4-[[(1S,2S,4S)-2-[azetidin-3-yl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C1CNC1)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C27H29ClF4N6O2S/c1-38(19-13-34-14-19)24-10-17(16-3-2-4-18(9-16)27(30,31)32)5-6-22(24)36-23-12-21(29)25(11-20(23)28)41(39,40)37-26-7-8-33-15-35-26/h2-4,7-9,11-12,15,17,19,22,24,34,36H,5-6,10,13-14H2,1H3,(H,33,35,37)/t17-,22-,24-/m0/s1
InChIKeyUGHBEGBKLBMZDQ-OWSXEPHWSA-N
MW613.08 g/mol
LogP5.11
Rot. Bonds8

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

4-[[(1S,2S,4S)-2-[azetidin-3-yl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139433625) has the molecular formula C27H29ClF4N6O2S and a molecular weight of 613.08 g/mol. Its IUPAC name is 4-[[(1S,2S,4S)-2-[azetidin-3-yl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(1S,2S,4S)-2-[azetidin-3-yl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139433625
Molecular FormulaC27H29ClF4N6O2S
Molecular Weight613.08 g/mol
Exact Mass612.17
IUPAC Name4-[[(1S,2S,4S)-2-[azetidin-3-yl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCN(C1CNC1)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C27H29ClF4N6O2S/c1-38(19-13-34-14-19)24-10-17(16-3-2-4-18(9-16)27(30,31)32)5-6-22(24)36-23-12-21(29)25(11-20(23)28)41(39,40)37-26-7-8-33-15-35-26/h2-4,7-9,11-12,15,17,19,22,24,34,36H,5-6,10,13-14H2,1H3,(H,33,35,37)/t17-,22-,24-/m0/s1
InChIKeyUGHBEGBKLBMZDQ-OWSXEPHWSA-N
XLogP5.11
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.08
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S,4S)-2-[azetidin-3-yl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[[(1S,2S,4S)-2-[azetidin-3-yl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 139433625) is 4-[[(1S,2S,4S)-2-[azetidin-3-yl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[(1S,2S,4S)-2-[azetidin-3-yl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[[(1S,2S,4S)-2-[azetidin-3-yl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is CN(C1CNC1)[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 4-[[(1S,2S,4S)-2-[azetidin-3-yl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is UGHBEGBKLBMZDQ-OWSXEPHWSA-N. The full InChI is InChI=1S/C27H29ClF4N6O2S/c1-38(19-13-34-14-19)24-10-17(16-3-2-4-18(9-16)27(30,31)32)5-6-22(24)36-23-12-21(29)25(11-20(23)28)41(39,40)37-26-7-8-33-15-35-26/h2-4,7-9,11-12,15,17,19,22,24,34,36H,5-6,10,13-14H2,1H3,(H,33,35,37)/t17-,22-,24-/m0/s1.
What are the key properties of 4-[[(1S,2S,4S)-2-[azetidin-3-yl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
4-[[(1S,2S,4S)-2-[azetidin-3-yl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 613.08 g/mol, XLogP of 5.11, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S,4S)-2-[azetidin-3-yl(methyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139433625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).