N-[4-[[4-(6-chloro-4-cyano-5-propoxy-2,3-dihydro-1H-inden-1-yl)phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

C25H25ClN4O4S — CID 167683347

IUPACN-[4-[[4-(6-chloro-4-cyano-5-propoxy-2,3-dihydro-1H-inden-1-yl)phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCCCOc1c(Cl)cc2c(c1C#N)CCC2c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1
InChIInChI=1S/C25H25ClN4O4S/c1-3-12-33-24-22(14-27)20-9-8-19(21(20)13-23(24)26)16-4-6-18(7-5-16)34-15-17-10-11-28-25(29-17)30-35(2,31)32/h4-7,10-11,13,19H,3,8-9,12,15H2,1-2H3,(H,28,29,30)
InChIKeyMVBYQTDTLSLDGU-UHFFFAOYSA-N
MW513.02 g/mol
LogP4.82
Rot. Bonds9

About N-[4-[[4-(6-chloro-4-cyano-5-propoxy-2,3-dihydro-1H-inden-1-yl)phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

N-[4-[[4-(6-chloro-4-cyano-5-propoxy-2,3-dihydro-1H-inden-1-yl)phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 167683347) has the molecular formula C25H25ClN4O4S and a molecular weight of 513.02 g/mol. Its IUPAC name is N-[4-[[4-(6-chloro-4-cyano-5-propoxy-2,3-dihydro-1H-inden-1-yl)phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-(6-chloro-4-cyano-5-propoxy-2,3-dihydro-1H-inden-1-yl)phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
PubChem CID167683347
Molecular FormulaC25H25ClN4O4S
Molecular Weight513.02 g/mol
Exact Mass512.13
IUPAC NameN-[4-[[4-(6-chloro-4-cyano-5-propoxy-2,3-dihydro-1H-inden-1-yl)phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCCCOc1c(Cl)cc2c(c1C#N)CCC2c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1
InChIInChI=1S/C25H25ClN4O4S/c1-3-12-33-24-22(14-27)20-9-8-19(21(20)13-23(24)26)16-4-6-18(7-5-16)34-15-17-10-11-28-25(29-17)30-35(2,31)32/h4-7,10-11,13,19H,3,8-9,12,15H2,1-2H3,(H,28,29,30)
InChIKeyMVBYQTDTLSLDGU-UHFFFAOYSA-N
XLogP4.82
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.02
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[1-(3-chloro-5-cyano-4-propoxyphenyl)-3H-isoindol-5-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide
CID 167656462
N-[4-[[4-[[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]methyl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
CID 170403534
N-[4-[[4-[3-chloro-4-(2-chloroethoxy)-5-cyano-N-methylanilino]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
CID 170403308
N-[4-[[3-(3-chloro-5-cyano-4-propoxyphenyl)-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide
CID 167537131
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-[4-[[3-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-1-benzothiophen-6-yl]oxymethyl]pyrimidin-2-yl]methanesulfonamide
CID 166044740
N-[4-[[4-(4-chloro-6-ethynyl-5-propoxyindol-1-yl)phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
CID 167632475
N-[5-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-4-methylpyrimidin-2-yl]methanesulfonamide
CID 167651711
N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]ethenesulfonamide
CID 155145108
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-[[4-(6-chloro-4-cyano-5-propoxy-2,3-dihydro-1H-inden-1-yl)phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[[4-(6-chloro-4-cyano-5-propoxy-2,3-dihydro-1H-inden-1-yl)phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (CID 167683347) is N-[4-[[4-(6-chloro-4-cyano-5-propoxy-2,3-dihydro-1H-inden-1-yl)phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-(6-chloro-4-cyano-5-propoxy-2,3-dihydro-1H-inden-1-yl)phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-(6-chloro-4-cyano-5-propoxy-2,3-dihydro-1H-inden-1-yl)phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is CCCOc1c(Cl)cc2c(c1C#N)CCC2c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1.
What is the InChIKey of N-[4-[[4-(6-chloro-4-cyano-5-propoxy-2,3-dihydro-1H-inden-1-yl)phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is MVBYQTDTLSLDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O4S/c1-3-12-33-24-22(14-27)20-9-8-19(21(20)13-23(24)26)16-4-6-18(7-5-16)34-15-17-10-11-28-25(29-17)30-35(2,31)32/h4-7,10-11,13,19H,3,8-9,12,15H2,1-2H3,(H,28,29,30).
What are the key properties of N-[4-[[4-(6-chloro-4-cyano-5-propoxy-2,3-dihydro-1H-inden-1-yl)phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
N-[4-[[4-(6-chloro-4-cyano-5-propoxy-2,3-dihydro-1H-inden-1-yl)phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 513.02 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(6-chloro-4-cyano-5-propoxy-2,3-dihydro-1H-inden-1-yl)phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 167683347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).