N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-[2-(dimethylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methane;N-methylmethanamine;hydrochloride

C56H50Cl2F6N10O4S4 — CID 163422198

IUPACN-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-[2-(dimethylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methane;N-methylmethanamine;hydrochloride
SMILESC.C.CN(C)c1nccc(-c2sc(-c3ccccc3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1.CNC.Cl.O=S(=O)(Nc1cccc(-c2nc(-c3ccccc3)sc2-c2ccnc(Cl)n2)c1F)c1c(F)cccc1F
InChIInChI=1S/C27H20F3N5O2S2.C25H14ClF3N4O2S2.C2H7N.2CH4.ClH/c1-35(2)27-31-15-14-21(32-27)24-23(33-26(38-24)16-8-4-3-5-9-16)17-10-6-13-20(22(17)30)34-39(36,37)25-18(28)11-7-12-19(25)29;26-25-30-13-12-19(31-25)22-21(32-24(36-22)14-6-2-1-3-7-14)15-8-4-11-18(20(15)29)33-37(34,35)23-16(27)9-5-10-17(23)28;1-3-2;;;/h3-15,34H,1-2H3;1-13,33H;3H,1-2H3;2*1H4;1H
InChIKeyWVDJDBDHKPCNIS-UHFFFAOYSA-N
MW1240.24 g/mol
LogP14.55
Rot. Bonds13

About N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-[2-(dimethylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methane;N-methylmethanamine;hydrochloride

N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-[2-(dimethylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methane;N-methylmethanamine;hydrochloride (PubChem CID 163422198) has the molecular formula C56H50Cl2F6N10O4S4 and a molecular weight of 1240.24 g/mol. Its IUPAC name is N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-[2-(dimethylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methane;N-methylmethanamine;hydrochloride.

Molecular Properties

Compound NameN-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-[2-(dimethylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methane;N-methylmethanamine;hydrochloride
PubChem CID163422198
Molecular FormulaC56H50Cl2F6N10O4S4
Molecular Weight1240.24 g/mol
Exact Mass1238.22
IUPAC NameN-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-[2-(dimethylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methane;N-methylmethanamine;hydrochloride
SMILESC.C.CN(C)c1nccc(-c2sc(-c3ccccc3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1.CNC.Cl.O=S(=O)(Nc1cccc(-c2nc(-c3ccccc3)sc2-c2ccnc(Cl)n2)c1F)c1c(F)cccc1F
InChIInChI=1S/C27H20F3N5O2S2.C25H14ClF3N4O2S2.C2H7N.2CH4.ClH/c1-35(2)27-31-15-14-21(32-27)24-23(33-26(38-24)16-8-4-3-5-9-16)17-10-6-13-20(22(17)30)34-39(36,37)25-18(28)11-7-12-19(25)29;26-25-30-13-12-19(31-25)22-21(32-24(36-22)14-6-2-1-3-7-14)15-8-4-11-18(20(15)29)33-37(34,35)23-16(27)9-5-10-17(23)28;1-3-2;;;/h3-15,34H,1-2H3;1-13,33H;3H,1-2H3;2*1H4;1H
InChIKeyWVDJDBDHKPCNIS-UHFFFAOYSA-N
XLogP14.55
TPSA184.95 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001240.24
LogP ≤ 514.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-[2-(dimethylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methane;N-methylmethanamine;hydrochloride with MolForge

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Related Compounds

Dabrafenib
CID 44462760
Dabrafenib Mesylate
CID 44516822
2,6-Bis(Fluoranyl)-N-[3-[5-[2-[(3-Methylsulfonylphenyl)amino]pyrimidin-4-Yl]-2-Morpholin-4-Yl-1,3-Thiazol-4-Yl]phenyl]benzenesulfonamide
CID 91971264
N-[3-[5-[2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzenesulfonamide
CID 56659674
2,6-Difluoro-N-{2-fluoro-3-[2-(1-methylethyl)-5-(2-{[2-(methylsulfonyl)ethyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 57989641
2,6-Difluoro-N-{3-[2-(1-methylethyl)-5-(2-{[2-(methylsulfonyl)ethyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 57989894
N-{3-[5-(2-Amino-4-pyrimidinyl)-2-(1,1-dimethylethyl)-1,3-thiazol-4-yl]phenyl}-2,5-difluorobenzenesulfonamide
CID 57989722
2,6-Difluoro-N-{2-fluoro-5-[2-(1-methylethyl)-5-(2-{[2-(methylsulfonyl)ethyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 57989790
N-{5-[5-(2-Amino-4-pyrimidinyl)-2-(1-methylethyl)-1,3-thiazol-4-yl]-2-fluorophenyl}-3-fluorobenzenesulfonamide
CID 57989798
N-{3-[5-[2-(Cyclopropylamino)-4-pyrimidinyl]-2-(1-methylethyl)-1,3-thiazol-4-yl]phenyl}-3-fluorobenzenesulfonamide
CID 57989818
N-{3-[5-(2-Amino-4-pyrimidinyl)-2-(1-methylethyl)-1,3-thiazol-4-yl]phenyl}-2,6-difluorobenzenesulfonamide
CID 57989820
N-{5-[2-(1,1-Dimethylethyl)-5-(2-{[2-(methylsulfonyl)ethyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide
CID 57989971

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-[2-(dimethylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methane;N-methylmethanamine;hydrochloride?
The IUPAC name of N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-[2-(dimethylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methane;N-methylmethanamine;hydrochloride (CID 163422198) is N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-[2-(dimethylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methane;N-methylmethanamine;hydrochloride.
What is the SMILES notation for N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-[2-(dimethylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methane;N-methylmethanamine;hydrochloride?
The canonical SMILES for N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-[2-(dimethylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methane;N-methylmethanamine;hydrochloride is C.C.CN(C)c1nccc(-c2sc(-c3ccccc3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1.CNC.Cl.O=S(=O)(Nc1cccc(-c2nc(-c3ccccc3)sc2-c2ccnc(Cl)n2)c1F)c1c(F)cccc1F.
What is the InChIKey of N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-[2-(dimethylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methane;N-methylmethanamine;hydrochloride?
The InChIKey is WVDJDBDHKPCNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N5O2S2.C25H14ClF3N4O2S2.C2H7N.2CH4.ClH/c1-35(2)27-31-15-14-21(32-27)24-23(33-26(38-24)16-8-4-3-5-9-16)17-10-6-13-20(22(17)30)34-39(36,37)25-18(28)11-7-12-19(25)29;26-25-30-13-12-19(31-25)22-21(32-24(36-22)14-6-2-1-3-7-14)15-8-4-11-18(20(15)29)33-37(34,35)23-16(27)9-5-10-17(23)28;1-3-2;;;/h3-15,34H,1-2H3;1-13,33H;3H,1-2H3;2*1H4;1H.
What are the key properties of N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-[2-(dimethylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methane;N-methylmethanamine;hydrochloride?
N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-[2-(dimethylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methane;N-methylmethanamine;hydrochloride has a molecular weight of 1240.24 g/mol, XLogP of 14.55, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-chloropyrimidin-4-yl)-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-[2-(dimethylamino)pyrimidin-4-yl]-2-phenyl-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;methane;N-methylmethanamine;hydrochloride is sourced from PubChem (CID 163422198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).