N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-hydroxy-N-pyrimidin-4-ylbenzenesulfonamide;N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide;4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide;formic acid

C97H109F12N15O17S3 — CID 160962260

About N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-hydroxy-N-pyrimidin-4-ylbenzenesulfonamide;N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide;4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide;formic acid

N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-hydroxy-N-pyrimidin-4-ylbenzenesulfonamide;N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide;4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide;formic acid (PubChem CID 160962260) has the molecular formula C97H109F12N15O17S3 and a molecular weight of 2081.20 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-hydroxy-N-pyrimidin-4-ylbenzenesulfonamide;N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide;4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide;formic acid.

Molecular Properties

• Compound Name: N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-hydroxy-N-pyrimidin-4-ylbenzenesulfonamide;N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide;4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide;formic acid
• PubChem CID: 160962260
• Molecular Formula: C97H109F12N15O17S3
• Molecular Weight: 2081.20 g/mol
• Exact Mass: 2079.71
• IUPAC Name: N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-hydroxy-N-pyrimidin-4-ylbenzenesulfonamide;N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide;4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide;formic acid
• SMILES: COc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1N[C@H]1CC[C@H](c2cccc(C(F)(F)F)c2)C[C@@H]1N(C)C.COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(O)c(N[C@H]3CC[C@H](c4cccc(C(F)(F)F)c4)C[C@@H]3N(C)C)cc2F)c(OC)c1.COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(OC)c(N[C@H]3CC[C@H](c4cccc(C(F)(F)F)c4)C[C@@H]3N(C)C)cc2F)c(OC)c1.O=CO.O=CO
• InChI: InChI=1S/C35H39F4N5O5S.C34H37F4N5O5S.C26H29F4N5O3S.2CH2O2/c1-43(2)30-16-23(22-7-6-8-25(15-22)35(37,38)39)10-12-28(30)42-29-18-27(36)33(19-32(29)49-5)50(45,46)44(34-13-14-40-21-41-34)20-24-9-11-26(47-3)17-31(24)48-4;1-42(2)29-15-22(21-6-5-7-24(14-21)34(36,37)38)9-11-27(29)41-28-17-26(35)32(18-30(28)44)49(45,46)43(33-12-13-39-20-40-33)19-23-8-10-25(47-3)16-31(23)48-4;1-35(2)22-12-17(16-5-4-6-18(11-16)26(28,29)30)7-8-20(22)33-21-13-19(27)24(14-23(21)38-3)39(36,37)34-25-9-10-31-15-32-25;2*2-1-3/h6-9,11,13-15,17-19,21,23,28,30,42H,10,12,16,20H2,1-5H3;5-8,10,12-14,16-18,20,22,27,29,41,44H,9,11,15,19H2,1-4H3;4-6,9-11,13-15,17,20,22,33H,7-8,12H2,1-3H3,(H,31,32,34);2*1H,(H,2,3)/t23-,28-,30-;22-,27-,29-;17-,20-,22-;;/m000../s1
• InChIKey: SXDSGIIRTHBMHM-FEVGAVLPSA-N
• XLogP: 17.69
• TPSA: 394.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 31
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2081.20
LogP ≤ 5	17.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-hydroxy-N-pyrimidin-4-ylbenzenesulfonamide;N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide;4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide;formic acid?

The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-hydroxy-N-pyrimidin-4-ylbenzenesulfonamide;N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide;4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide;formic acid (CID 160962260) is N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-hydroxy-N-pyrimidin-4-ylbenzenesulfonamide;N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide;4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide;formic acid.

What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-hydroxy-N-pyrimidin-4-ylbenzenesulfonamide;N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide;4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide;formic acid?

The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-hydroxy-N-pyrimidin-4-ylbenzenesulfonamide;N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide;4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide;formic acid is COc1cc(S(=O)(=O)Nc2ccncn2)c(F)cc1N[C@H]1CC[C@H](c2cccc(C(F)(F)F)c2)C[C@@H]1N(C)C.COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(O)c(N[C@H]3CC[C@H](c4cccc(C(F)(F)F)c4)C[C@@H]3N(C)C)cc2F)c(OC)c1.COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(OC)c(N[C@H]3CC[C@H](c4cccc(C(F)(F)F)c4)C[C@@H]3N(C)C)cc2F)c(OC)c1.O=CO.O=CO.

What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-hydroxy-N-pyrimidin-4-ylbenzenesulfonamide;N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide;4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide;formic acid?

The InChIKey is SXDSGIIRTHBMHM-FEVGAVLPSA-N. The full InChI is InChI=1S/C35H39F4N5O5S.C34H37F4N5O5S.C26H29F4N5O3S.2CH2O2/c1-43(2)30-16-23(22-7-6-8-25(15-22)35(37,38)39)10-12-28(30)42-29-18-27(36)33(19-32(29)49-5)50(45,46)44(34-13-14-40-21-41-34)20-24-9-11-26(47-3)17-31(24)48-4;1-42(2)29-15-22(21-6-5-7-24(14-21)34(36,37)38)9-11-27(29)41-28-17-26(35)32(18-30(28)44)49(45,46)43(33-12-13-39-20-40-33)19-23-8-10-25(47-3)16-31(23)48-4;1-35(2)22-12-17(16-5-4-6-18(11-16)26(28,29)30)7-8-20(22)33-21-13-19(27)24(14-23(21)38-3)39(36,37)34-25-9-10-31-15-32-25;2*2-1-3/h6-9,11,13-15,17-19,21,23,28,30,42H,10,12,16,20H2,1-5H3;5-8,10,12-14,16-18,20,22,27,29,41,44H,9,11,15,19H2,1-4H3;4-6,9-11,13-15,17,20,22,33H,7-8,12H2,1-3H3,(H,31,32,34);2*1H,(H,2,3)/t23-,28-,30-;22-,27-,29-;17-,20-,22-;;/m000../s1.

What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-hydroxy-N-pyrimidin-4-ylbenzenesulfonamide;N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide;4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide;formic acid?

N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-hydroxy-N-pyrimidin-4-ylbenzenesulfonamide;N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide;4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide;formic acid has a molecular weight of 2081.20 g/mol, XLogP of 17.69, 31 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-hydroxy-N-pyrimidin-4-ylbenzenesulfonamide;N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide;4-[[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-5-methoxy-N-pyrimidin-4-ylbenzenesulfonamide;formic acid is sourced from PubChem (CID 160962260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).