2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-4-fluorobenzenesulfonamide

C26H30ClFN6O2S — CID 146671934

IUPAC2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2ccc(F)cc2Cl)ccc1/C=C/c1cnc(NC2CCC(N(C)C)CC2)nc1
InChIInChI=1S/C26H30ClFN6O2S/c1-17-19(6-13-25(31-17)33-37(35,36)24-12-7-20(28)14-23(24)27)5-4-18-15-29-26(30-16-18)32-21-8-10-22(11-9-21)34(2)3/h4-7,12-16,21-22H,8-11H2,1-3H3,(H,31,33)(H,29,30,32)/b5-4+
InChIKeyFFBFKQDFFJLLEP-SNAWJCMRSA-N
MW545.08 g/mol
LogP5.23
Rot. Bonds8

About 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-4-fluorobenzenesulfonamide

2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 146671934) has the molecular formula C26H30ClFN6O2S and a molecular weight of 545.08 g/mol. Its IUPAC name is 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID146671934
Molecular FormulaC26H30ClFN6O2S
Molecular Weight545.08 g/mol
Exact Mass544.18
IUPAC Name2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2ccc(F)cc2Cl)ccc1/C=C/c1cnc(NC2CCC(N(C)C)CC2)nc1
InChIInChI=1S/C26H30ClFN6O2S/c1-17-19(6-13-25(31-17)33-37(35,36)24-12-7-20(28)14-23(24)27)5-4-18-15-29-26(30-16-18)32-21-8-10-22(11-9-21)34(2)3/h4-7,12-16,21-22H,8-11H2,1-3H3,(H,31,33)(H,29,30,32)/b5-4+
InChIKeyFFBFKQDFFJLLEP-SNAWJCMRSA-N
XLogP5.23
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.08
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-4-fluorobenzenesulfonamide with MolForge

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Related Compounds

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CID 70702161
CID 70702161
CID 124081171
CID 124081171
CID 6539017
CID 6539017
CID 71460421
CID 71460421
CID 71460422
CID 71460422
CID 118716401
CID 118716401
CID 44814589
CID 44814589
CID 52941151
CID 52941151

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-4-fluorobenzenesulfonamide (CID 146671934) is 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-4-fluorobenzenesulfonamide is Cc1nc(NS(=O)(=O)c2ccc(F)cc2Cl)ccc1/C=C/c1cnc(NC2CCC(N(C)C)CC2)nc1.
What is the InChIKey of 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is FFBFKQDFFJLLEP-SNAWJCMRSA-N. The full InChI is InChI=1S/C26H30ClFN6O2S/c1-17-19(6-13-25(31-17)33-37(35,36)24-12-7-20(28)14-23(24)27)5-4-18-15-29-26(30-16-18)32-21-8-10-22(11-9-21)34(2)3/h4-7,12-16,21-22H,8-11H2,1-3H3,(H,31,33)(H,29,30,32)/b5-4+.
What are the key properties of 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-4-fluorobenzenesulfonamide?
2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 545.08 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-6-methyl-2-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 146671934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).