5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;[(1S,2S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-trimethylazanium;methane

C62H73Cl2F8N10O6S2+ — CID 159277187

IUPAC5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;[(1S,2S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-trimethylazanium;methane
SMILESC.C.COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CCC(c4cccc(C(F)(F)F)c4)C[C@@H]3N(C)C)cc2F)c(OC)c1.C[N+](C)(C)[C@H]1CC(c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C34H36ClF4N5O4S.C26H29ClF4N5O2S.2CH4/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;1-36(2,3)23-12-17(16-5-4-6-18(11-16)26(29,30)31)7-8-21(23)34-22-14-20(28)24(13-19(22)27)39(37,38)35-25-9-10-32-15-33-25;;/h5-8,10,12-14,16-18,20,22,28,30,42H,9,11,15,19H2,1-4H3;4-6,9-11,13-15,17,21,23,34H,7-8,12H2,1-3H3,(H,32,33,35);2*1H4/q;+1;;/t22?,28-,30-;17?,21-,23-;;/m00../s1
InChIKeyKYLPIKAYJOCVIQ-BOXJLSEMSA-N
MW1341.35 g/mol
LogP14.56
Rot. Bonds18

About 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;[(1S,2S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-trimethylazanium;methane

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;[(1S,2S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-trimethylazanium;methane (PubChem CID 159277187) has the molecular formula C62H73Cl2F8N10O6S2+ and a molecular weight of 1341.35 g/mol. Its IUPAC name is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;[(1S,2S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-trimethylazanium;methane.

Molecular Properties

Compound Name5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;[(1S,2S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-trimethylazanium;methane
PubChem CID159277187
Molecular FormulaC62H73Cl2F8N10O6S2+
Molecular Weight1341.35 g/mol
Exact Mass1339.44
IUPAC Name5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;[(1S,2S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-trimethylazanium;methane
SMILESC.C.COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CCC(c4cccc(C(F)(F)F)c4)C[C@@H]3N(C)C)cc2F)c(OC)c1.C[N+](C)(C)[C@H]1CC(c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C34H36ClF4N5O4S.C26H29ClF4N5O2S.2CH4/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;1-36(2,3)23-12-17(16-5-4-6-18(11-16)26(29,30)31)7-8-21(23)34-22-14-20(28)24(13-19(22)27)39(37,38)35-25-9-10-32-15-33-25;;/h5-8,10,12-14,16-18,20,22,28,30,42H,9,11,15,19H2,1-4H3;4-6,9-11,13-15,17,21,23,34H,7-8,12H2,1-3H3,(H,32,33,35);2*1H4/q;+1;;/t22?,28-,30-;17?,21-,23-;;/m00../s1
InChIKeyKYLPIKAYJOCVIQ-BOXJLSEMSA-N
XLogP14.56
TPSA180.87 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001341.35
LogP ≤ 514.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;[(1S,2S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-trimethylazanium;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;[(1S,2S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-trimethylazanium;methane?
The IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;[(1S,2S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-trimethylazanium;methane (CID 159277187) is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;[(1S,2S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-trimethylazanium;methane.
What is the SMILES notation for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;[(1S,2S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-trimethylazanium;methane?
The canonical SMILES for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;[(1S,2S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-trimethylazanium;methane is C.C.COc1ccc(CN(c2ccncn2)S(=O)(=O)c2cc(Cl)c(N[C@H]3CCC(c4cccc(C(F)(F)F)c4)C[C@@H]3N(C)C)cc2F)c(OC)c1.C[N+](C)(C)[C@H]1CC(c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;[(1S,2S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-trimethylazanium;methane?
The InChIKey is KYLPIKAYJOCVIQ-BOXJLSEMSA-N. The full InChI is InChI=1S/C34H36ClF4N5O4S.C26H29ClF4N5O2S.2CH4/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;1-36(2,3)23-12-17(16-5-4-6-18(11-16)26(29,30)31)7-8-21(23)34-22-14-20(28)24(13-19(22)27)39(37,38)35-25-9-10-32-15-33-25;;/h5-8,10,12-14,16-18,20,22,28,30,42H,9,11,15,19H2,1-4H3;4-6,9-11,13-15,17,21,23,34H,7-8,12H2,1-3H3,(H,32,33,35);2*1H4/q;+1;;/t22?,28-,30-;17?,21-,23-;;/m00../s1.
What are the key properties of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;[(1S,2S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-trimethylazanium;methane?
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;[(1S,2S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-trimethylazanium;methane has a molecular weight of 1341.35 g/mol, XLogP of 14.56, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[(1S,2S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide;[(1S,2S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-trimethylazanium;methane is sourced from PubChem (CID 159277187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).