N-[4-[[1-(3-chloro-5-cyano-4-propoxyphenyl)-3H-isoindol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide

C24H22ClN5O4S — CID 167656462

IUPACN-[4-[[1-(3-chloro-5-cyano-4-propoxyphenyl)-3H-isoindol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide
SMILESCCCOc1c(Cl)cc(C2=NCc3cc(OCc4ccnc(NS(C)(=O)=O)n4)ccc32)cc1C#N
InChIInChI=1S/C24H22ClN5O4S/c1-3-8-33-23-16(12-26)9-15(11-21(23)25)22-20-5-4-19(10-17(20)13-28-22)34-14-18-6-7-27-24(29-18)30-35(2,31)32/h4-7,9-11H,3,8,13-14H2,1-2H3,(H,27,29,30)
InChIKeySOXZFIPMIVGRIZ-UHFFFAOYSA-N
MW511.99 g/mol
LogP4.09
Rot. Bonds9

About N-[4-[[1-(3-chloro-5-cyano-4-propoxyphenyl)-3H-isoindol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide

N-[4-[[1-(3-chloro-5-cyano-4-propoxyphenyl)-3H-isoindol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 167656462) has the molecular formula C24H22ClN5O4S and a molecular weight of 511.99 g/mol. Its IUPAC name is N-[4-[[1-(3-chloro-5-cyano-4-propoxyphenyl)-3H-isoindol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[1-(3-chloro-5-cyano-4-propoxyphenyl)-3H-isoindol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide
PubChem CID167656462
Molecular FormulaC24H22ClN5O4S
Molecular Weight511.99 g/mol
Exact Mass511.11
IUPAC NameN-[4-[[1-(3-chloro-5-cyano-4-propoxyphenyl)-3H-isoindol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide
SMILESCCCOc1c(Cl)cc(C2=NCc3cc(OCc4ccnc(NS(C)(=O)=O)n4)ccc32)cc1C#N
InChIInChI=1S/C24H22ClN5O4S/c1-3-8-33-23-16(12-26)9-15(11-21(23)25)22-20-5-4-19(10-17(20)13-28-22)34-14-18-6-7-27-24(29-18)30-35(2,31)32/h4-7,9-11H,3,8,13-14H2,1-2H3,(H,27,29,30)
InChIKeySOXZFIPMIVGRIZ-UHFFFAOYSA-N
XLogP4.09
TPSA126.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.99
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-[[1-(3-chloro-5-cyano-4-propoxyphenyl)-3H-isoindol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[[3-(3-chloro-5-cyano-4-propoxyphenyl)-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide
CID 167537131
N-[4-[[3-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide
CID 166044740
N-[4-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-methylanilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
CID 170403308
N-[4-[[(1S)-1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide
CID 166044512
N-[4-[[4-(6-chloro-4-cyano-5-propoxy-2,3-dihydro-1H-inden-1-yl)phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
CID 167683347
N-[4-[[4-[[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]methyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
CID 170403534
N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-4-(3-chloro-5-cyano-4-ethoxyphenyl)-4-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]pentan-2-yl]anilino]methyl]pyrimidin-2-yl]methanesulfonamide
CID 155154695
2-[5-[2-chloro-6-cyano-4-[2-[4-[[2-(methanesulfonamido)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]acetic acid
CID 162689872
N-[5-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
CID 146520554
N-[4-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-N-methylmethanesulfonamide
CID 158654846
N-[5-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylpyrimidin-2-yl]methanesulfonamide
CID 167651711
N-[7-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]methanesulfonamide
CID 159613261

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(3-chloro-5-cyano-4-propoxyphenyl)-3H-isoindol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[[1-(3-chloro-5-cyano-4-propoxyphenyl)-3H-isoindol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide (CID 167656462) is N-[4-[[1-(3-chloro-5-cyano-4-propoxyphenyl)-3H-isoindol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[[1-(3-chloro-5-cyano-4-propoxyphenyl)-3H-isoindol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[[1-(3-chloro-5-cyano-4-propoxyphenyl)-3H-isoindol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide is CCCOc1c(Cl)cc(C2=NCc3cc(OCc4ccnc(NS(C)(=O)=O)n4)ccc32)cc1C#N.
What is the InChIKey of N-[4-[[1-(3-chloro-5-cyano-4-propoxyphenyl)-3H-isoindol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is SOXZFIPMIVGRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O4S/c1-3-8-33-23-16(12-26)9-15(11-21(23)25)22-20-5-4-19(10-17(20)13-28-22)34-14-18-6-7-27-24(29-18)30-35(2,31)32/h4-7,9-11H,3,8,13-14H2,1-2H3,(H,27,29,30).
What are the key properties of N-[4-[[1-(3-chloro-5-cyano-4-propoxyphenyl)-3H-isoindol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide?
N-[4-[[1-(3-chloro-5-cyano-4-propoxyphenyl)-3H-isoindol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 511.99 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-(3-chloro-5-cyano-4-propoxyphenyl)-3H-isoindol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 167656462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).