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

C34H36ClF4N5O4S — CID 139433655

IUPAC4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILES[2H]C([2H])([2H])N([C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2ccncn2)cc1Cl)C([2H])([2H])[2H]
InChIInChI=1S/C34H36ClF4N5O4S/c1-43(2)30-15-22(21-6-5-7-24(14-21)34(37,38)39)9-11-28(30)42-29-18-27(36)32(17-26(29)35)49(45,46)44(33-12-13-40-20-41-33)19-23-8-10-25(47-3)16-31(23)48-4/h5-8,10,12-14,16-18,20,22,28,30,42H,9,11,15,19H2,1-4H3/t22-,28-,30-/m0/s1/i1D3,2D3
InChIKeySBBCTUNXDJUEOJ-QOGCULHGSA-N
MW728.24 g/mol
LogP7.38
Rot. Bonds13

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

4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 139433655) has the molecular formula C34H36ClF4N5O4S and a molecular weight of 728.24 g/mol. Its IUPAC name is 4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID139433655
Molecular FormulaC34H36ClF4N5O4S
Molecular Weight728.24 g/mol
Exact Mass727.25
IUPAC Name4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILES[2H]C([2H])([2H])N([C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2ccncn2)cc1Cl)C([2H])([2H])[2H]
InChIInChI=1S/C34H36ClF4N5O4S/c1-43(2)30-15-22(21-6-5-7-24(14-21)34(37,38)39)9-11-28(30)42-29-18-27(36)32(17-26(29)35)49(45,46)44(33-12-13-40-20-41-33)19-23-8-10-25(47-3)16-31(23)48-4/h5-8,10,12-14,16-18,20,22,28,30,42H,9,11,15,19H2,1-4H3/t22-,28-,30-/m0/s1/i1D3,2D3
InChIKeySBBCTUNXDJUEOJ-QOGCULHGSA-N
XLogP7.38
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.24
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-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-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 139433655) is 4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is [2H]C([2H])([2H])N([C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2ccncn2)cc1Cl)C([2H])([2H])[2H].
What is the InChIKey of 4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is SBBCTUNXDJUEOJ-QOGCULHGSA-N. The full InChI is InChI=1S/C34H36ClF4N5O4S/c1-43(2)30-15-22(21-6-5-7-24(14-21)34(37,38)39)9-11-28(30)42-29-18-27(36)32(17-26(29)35)49(45,46)44(33-12-13-40-20-41-33)19-23-8-10-25(47-3)16-31(23)48-4/h5-8,10,12-14,16-18,20,22,28,30,42H,9,11,15,19H2,1-4H3/t22-,28-,30-/m0/s1/i1D3,2D3.
What are the key properties of 4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 728.24 g/mol, XLogP of 7.38, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S,4S)-2-[bis(trideuteriomethyl)amino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 139433655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).