N-[4-[[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide

C22H20ClFN4O4S — CID 166044752

IUPACN-[4-[[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide
SMILESCOCc1c(F)cc(-n2ccc3cc(OCc4ccnc(NS(C)(=O)=O)n4)ccc32)cc1Cl
InChIInChI=1S/C22H20ClFN4O4S/c1-31-13-18-19(23)10-16(11-20(18)24)28-8-6-14-9-17(3-4-21(14)28)32-12-15-5-7-25-22(26-15)27-33(2,29)30/h3-11H,12-13H2,1-2H3,(H,25,26,27)
InChIKeyIBZUDWOATLOTOI-UHFFFAOYSA-N
MW490.94 g/mol
LogP4.31
Rot. Bonds8

About N-[4-[[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide

N-[4-[[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 166044752) has the molecular formula C22H20ClFN4O4S and a molecular weight of 490.94 g/mol. Its IUPAC name is N-[4-[[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide
PubChem CID166044752
Molecular FormulaC22H20ClFN4O4S
Molecular Weight490.94 g/mol
Exact Mass490.09
IUPAC NameN-[4-[[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide
SMILESCOCc1c(F)cc(-n2ccc3cc(OCc4ccnc(NS(C)(=O)=O)n4)ccc32)cc1Cl
InChIInChI=1S/C22H20ClFN4O4S/c1-31-13-18-19(23)10-16(11-20(18)24)28-8-6-14-9-17(3-4-21(14)28)32-12-15-5-7-25-22(26-15)27-33(2,29)30/h3-11H,12-13H2,1-2H3,(H,25,26,27)
InChIKeyIBZUDWOATLOTOI-UHFFFAOYSA-N
XLogP4.31
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.94
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide (CID 166044752) is N-[4-[[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide is COCc1c(F)cc(-n2ccc3cc(OCc4ccnc(NS(C)(=O)=O)n4)ccc32)cc1Cl.
What is the InChIKey of N-[4-[[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is IBZUDWOATLOTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O4S/c1-31-13-18-19(23)10-16(11-20(18)24)28-8-6-14-9-17(3-4-21(14)28)32-12-15-5-7-25-22(26-15)27-33(2,29)30/h3-11H,12-13H2,1-2H3,(H,25,26,27).
What are the key properties of N-[4-[[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide?
N-[4-[[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 490.94 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-[3-chloro-5-fluoro-4-(methoxymethyl)phenyl]indol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 166044752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).