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

C22H21Cl2N5O4S — CID 170403308

IUPACN-[4-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-methylanilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCN(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C22H21Cl2N5O4S/c1-29(18-11-15(13-25)21(20(24)12-18)32-10-8-23)17-3-5-19(6-4-17)33-14-16-7-9-26-22(27-16)28-34(2,30)31/h3-7,9,11-12H,8,10,14H2,1-2H3,(H,26,27,28)
InChIKeyKVMBGMSKCPRSPC-UHFFFAOYSA-N
MW522.41 g/mol
LogP4.34
Rot. Bonds10

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

N-[4-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-methylanilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 170403308) has the molecular formula C22H21Cl2N5O4S and a molecular weight of 522.41 g/mol. Its IUPAC name is N-[4-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-methylanilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-methylanilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
PubChem CID170403308
Molecular FormulaC22H21Cl2N5O4S
Molecular Weight522.41 g/mol
Exact Mass521.07
IUPAC NameN-[4-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-methylanilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCN(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C22H21Cl2N5O4S/c1-29(18-11-15(13-25)21(20(24)12-18)32-10-8-23)17-3-5-19(6-4-17)33-14-16-7-9-26-22(27-16)28-34(2,30)31/h3-7,9,11-12H,8,10,14H2,1-2H3,(H,26,27,28)
InChIKeyKVMBGMSKCPRSPC-UHFFFAOYSA-N
XLogP4.34
TPSA117.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.41
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[4-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-methylanilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-methylanilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (CID 170403308) is N-[4-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-methylanilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-methylanilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-methylanilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is CN(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of N-[4-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-methylanilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is KVMBGMSKCPRSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O4S/c1-29(18-11-15(13-25)21(20(24)12-18)32-10-8-23)17-3-5-19(6-4-17)33-14-16-7-9-26-22(27-16)28-34(2,30)31/h3-7,9,11-12H,8,10,14H2,1-2H3,(H,26,27,28).
What are the key properties of N-[4-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-methylanilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
N-[4-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-methylanilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 522.41 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-methylanilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 170403308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).