2-chloro-N-[4-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide

C27H31ClFN5O3S — CID 146849007

IUPAC2-chloro-N-[4-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccccc2Cl)c(F)cc1/C=C/c1cnc(NC2CCC(N(C)C)CC2)nc1
InChIInChI=1S/C27H31ClFN5O3S/c1-34(2)21-12-10-20(11-13-21)32-27-30-16-18(17-31-27)8-9-19-14-23(29)24(15-25(19)37-3)33-38(35,36)26-7-5-4-6-22(26)28/h4-9,14-17,20-21,33H,10-13H2,1-3H3,(H,30,31,32)/b9-8+
InChIKeySHYAYCCMQAFRTI-CMDGGOBGSA-N
MW560.10 g/mol
LogP5.53
Rot. Bonds9

About 2-chloro-N-[4-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide

2-chloro-N-[4-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide (PubChem CID 146849007) has the molecular formula C27H31ClFN5O3S and a molecular weight of 560.10 g/mol. Its IUPAC name is 2-chloro-N-[4-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide
PubChem CID146849007
Molecular FormulaC27H31ClFN5O3S
Molecular Weight560.10 g/mol
Exact Mass559.18
IUPAC Name2-chloro-N-[4-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccccc2Cl)c(F)cc1/C=C/c1cnc(NC2CCC(N(C)C)CC2)nc1
InChIInChI=1S/C27H31ClFN5O3S/c1-34(2)21-12-10-20(11-13-21)32-27-30-16-18(17-31-27)8-9-19-14-23(29)24(15-25(19)37-3)33-38(35,36)26-7-5-4-6-22(26)28/h4-9,14-17,20-21,33H,10-13H2,1-3H3,(H,30,31,32)/b9-8+
InChIKeySHYAYCCMQAFRTI-CMDGGOBGSA-N
XLogP5.53
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.10
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[4-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide (CID 146849007) is 2-chloro-N-[4-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[4-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[4-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide is COc1cc(NS(=O)(=O)c2ccccc2Cl)c(F)cc1/C=C/c1cnc(NC2CCC(N(C)C)CC2)nc1.
What is the InChIKey of 2-chloro-N-[4-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide?
The InChIKey is SHYAYCCMQAFRTI-CMDGGOBGSA-N. The full InChI is InChI=1S/C27H31ClFN5O3S/c1-34(2)21-12-10-20(11-13-21)32-27-30-16-18(17-31-27)8-9-19-14-23(29)24(15-25(19)37-3)33-38(35,36)26-7-5-4-6-22(26)28/h4-9,14-17,20-21,33H,10-13H2,1-3H3,(H,30,31,32)/b9-8+.
What are the key properties of 2-chloro-N-[4-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide?
2-chloro-N-[4-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide has a molecular weight of 560.10 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(E)-2-[2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-5-yl]ethenyl]-2-fluoro-5-methoxyphenyl]benzenesulfonamide is sourced from PubChem (CID 146849007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).