N-[5-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

C21H18Cl2N4O4S — CID 146520554

IUPACN-[5-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ncc(COc2ccc(-c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)cn1
InChIInChI=1S/C21H18Cl2N4O4S/c1-32(28,29)27-21-25-11-14(12-26-21)13-31-18-4-2-15(3-5-18)16-8-17(10-24)20(19(23)9-16)30-7-6-22/h2-5,8-9,11-12H,6-7,13H2,1H3,(H,25,26,27)
InChIKeyFMQJSNICVFPQHD-UHFFFAOYSA-N
MW493.37 g/mol
LogP4.24
Rot. Bonds9

About N-[5-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

N-[5-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 146520554) has the molecular formula C21H18Cl2N4O4S and a molecular weight of 493.37 g/mol. Its IUPAC name is N-[5-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
PubChem CID146520554
Molecular FormulaC21H18Cl2N4O4S
Molecular Weight493.37 g/mol
Exact Mass492.04
IUPAC NameN-[5-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ncc(COc2ccc(-c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)cn1
InChIInChI=1S/C21H18Cl2N4O4S/c1-32(28,29)27-21-25-11-14(12-26-21)13-31-18-4-2-15(3-5-18)16-8-17(10-24)20(19(23)9-16)30-7-6-22/h2-5,8-9,11-12H,6-7,13H2,1H3,(H,25,26,27)
InChIKeyFMQJSNICVFPQHD-UHFFFAOYSA-N
XLogP4.24
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.37
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[5-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (CID 146520554) is N-[5-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[5-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[5-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is CS(=O)(=O)Nc1ncc(COc2ccc(-c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)cn1.
What is the InChIKey of N-[5-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is FMQJSNICVFPQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O4S/c1-32(28,29)27-21-25-11-14(12-26-21)13-31-18-4-2-15(3-5-18)16-8-17(10-24)20(19(23)9-16)30-7-6-22/h2-5,8-9,11-12H,6-7,13H2,1H3,(H,25,26,27).
What are the key properties of N-[5-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
N-[5-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 493.37 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 146520554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).