N-[3-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]cyclobutyl]methanesulfonamide

C24H26Cl2N2O4S — CID 166044820

IUPACN-[3-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]cyclobutyl]methanesulfonamide
SMILESCS(=O)(=O)NC1CC(COc2ccc3c(c2)CCC3c2cc(Cl)c(OCCCl)c(C#N)c2)C1
InChIInChI=1S/C24H26Cl2N2O4S/c1-33(29,30)28-19-8-15(9-19)14-32-20-3-5-21-16(11-20)2-4-22(21)17-10-18(13-27)24(23(26)12-17)31-7-6-25/h3,5,10-12,15,19,22,28H,2,4,6-9,14H2,1H3
InChIKeyGWNRLUWLMXQWJT-UHFFFAOYSA-N
MW509.46 g/mol
LogP4.61
Rot. Bonds9

About N-[3-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]cyclobutyl]methanesulfonamide

N-[3-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]cyclobutyl]methanesulfonamide (PubChem CID 166044820) has the molecular formula C24H26Cl2N2O4S and a molecular weight of 509.46 g/mol. Its IUPAC name is N-[3-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]cyclobutyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]cyclobutyl]methanesulfonamide
PubChem CID166044820
Molecular FormulaC24H26Cl2N2O4S
Molecular Weight509.46 g/mol
Exact Mass508.10
IUPAC NameN-[3-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]cyclobutyl]methanesulfonamide
SMILESCS(=O)(=O)NC1CC(COc2ccc3c(c2)CCC3c2cc(Cl)c(OCCCl)c(C#N)c2)C1
InChIInChI=1S/C24H26Cl2N2O4S/c1-33(29,30)28-19-8-15(9-19)14-32-20-3-5-21-16(11-20)2-4-22(21)17-10-18(13-27)24(23(26)12-17)31-7-6-25/h3,5,10-12,15,19,22,28H,2,4,6-9,14H2,1H3
InChIKeyGWNRLUWLMXQWJT-UHFFFAOYSA-N
XLogP4.61
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.46
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluorocyclobutyl]methanesulfonamide
CID 169252242
N-[3-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide
CID 166044532
N-[3-[(1R)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide
CID 166044603
N-[3-[(1S)-1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide
CID 166044613
N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.1.1]hexanyl]methanesulfonamide
CID 166044670
N-[3-[[5-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide
CID 166044697
N-[3-[1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide
CID 166044753
N-[3-[[4-[2-(3-chloro-5-cyano-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide
CID 166044771
N-[7-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-3,4-dihydro-2H-chromen-3-yl]methanesulfonamide
CID 166044857
N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide
CID 166044879
N-[[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methyl]methanesulfonamide
CID 166044882
3-Chloro-2-(2-chloroethoxy)-5-[2-[4-[2-methylidene-4-(methylsulfanylamino)butoxy]phenyl]propan-2-yl]benzonitrile
CID 166090940

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]cyclobutyl]methanesulfonamide?
The IUPAC name of N-[3-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]cyclobutyl]methanesulfonamide (CID 166044820) is N-[3-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]cyclobutyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]cyclobutyl]methanesulfonamide?
The canonical SMILES for N-[3-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]cyclobutyl]methanesulfonamide is CS(=O)(=O)NC1CC(COc2ccc3c(c2)CCC3c2cc(Cl)c(OCCCl)c(C#N)c2)C1.
What is the InChIKey of N-[3-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]cyclobutyl]methanesulfonamide?
The InChIKey is GWNRLUWLMXQWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N2O4S/c1-33(29,30)28-19-8-15(9-19)14-32-20-3-5-21-16(11-20)2-4-22(21)17-10-18(13-27)24(23(26)12-17)31-7-6-25/h3,5,10-12,15,19,22,28H,2,4,6-9,14H2,1H3.
What are the key properties of N-[3-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]cyclobutyl]methanesulfonamide?
N-[3-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]cyclobutyl]methanesulfonamide has a molecular weight of 509.46 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]cyclobutyl]methanesulfonamide is sourced from PubChem (CID 166044820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).