N-[3-[[4-[2-(3-chloro-5-cyano-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide

C24H27ClN2O4S — CID 166044771

IUPACN-[3-[[4-[2-(3-chloro-5-cyano-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide
SMILESCOc1c(Cl)cc(C(C)(C)c2ccc(OCC34CC(NS(C)(=O)=O)(C3)C4)cc2)cc1C#N
InChIInChI=1S/C24H27ClN2O4S/c1-22(2,18-9-16(11-26)21(30-3)20(25)10-18)17-5-7-19(8-6-17)31-15-23-12-24(13-23,14-23)27-32(4,28)29/h5-10,27H,12-15H2,1-4H3
InChIKeyBPIPZYUFPGAHQD-UHFFFAOYSA-N
MW475.01 g/mol
LogP4.40
Rot. Bonds8

About N-[3-[[4-[2-(3-chloro-5-cyano-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide

N-[3-[[4-[2-(3-chloro-5-cyano-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide (PubChem CID 166044771) has the molecular formula C24H27ClN2O4S and a molecular weight of 475.01 g/mol. Its IUPAC name is N-[3-[[4-[2-(3-chloro-5-cyano-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-[2-(3-chloro-5-cyano-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide
PubChem CID166044771
Molecular FormulaC24H27ClN2O4S
Molecular Weight475.01 g/mol
Exact Mass474.14
IUPAC NameN-[3-[[4-[2-(3-chloro-5-cyano-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide
SMILESCOc1c(Cl)cc(C(C)(C)c2ccc(OCC34CC(NS(C)(=O)=O)(C3)C4)cc2)cc1C#N
InChIInChI=1S/C24H27ClN2O4S/c1-22(2,18-9-16(11-26)21(30-3)20(25)10-18)17-5-7-19(8-6-17)31-15-23-12-24(13-23,14-23)27-32(4,28)29/h5-10,27H,12-15H2,1-4H3
InChIKeyBPIPZYUFPGAHQD-UHFFFAOYSA-N
XLogP4.40
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.01
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-[[4-[2-(3-chloro-5-cyano-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide with MolForge

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Related Compounds

4-(2-(3-Chloro-4-(2-chloroethoxy)-5-cyanophenyl)propan-2-yl)phenyl trifluoromethanesulfonate
CID 165368356
(2Z)-3-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-fluoro-N'-methyl-N-methylsulfonylpenta-2,4-dienimidamide
CID 166090972
N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluorocyclobutyl]methanesulfonamide
CID 169252242
[5-[2-Chloro-6-cyano-4-[2-[4-[[3-(methanesulfonamido)-1-bicyclo[1.1.1]pentanyl]methoxy]phenyl]propan-2-yl]phenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate
CID 175886074
[5-[4-[2-[4-[(3-Amino-1-bicyclo[1.1.1]pentanyl)methoxy]phenyl]propan-2-yl]-2-chloro-6-cyanophenoxy]-3,3-difluoropentyl] 4-methylbenzenesulfonate
CID 175886192
N-[(E)-1-[3-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]prop-1-en-2-ylsulfanyl]prop-1-en-2-yl]methanesulfonamide
CID 153568051
N-[(3Z)-4-[1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]propan-2-ylideneamino]buta-1,3-dien-2-yl]methanesulfonamide
CID 153568060
N-[(E)-1-[3-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]prop-1-en-2-yloxy]prop-1-en-2-yl]methanesulfonamide
CID 153568096
3-Chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-methylsulfonylcyclopenta-1,3-dien-1-yl)methoxy]phenyl]propan-2-yl]benzonitrile
CID 158845567
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
3-Chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfonyl-2-azabicyclo[2.1.1]hexan-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile
CID 166044592
3-Chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfonyl-2-azabicyclo[3.1.1]heptan-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile
CID 166044594

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[2-(3-chloro-5-cyano-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide?
The IUPAC name of N-[3-[[4-[2-(3-chloro-5-cyano-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide (CID 166044771) is N-[3-[[4-[2-(3-chloro-5-cyano-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[4-[2-(3-chloro-5-cyano-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide?
The canonical SMILES for N-[3-[[4-[2-(3-chloro-5-cyano-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide is COc1c(Cl)cc(C(C)(C)c2ccc(OCC34CC(NS(C)(=O)=O)(C3)C4)cc2)cc1C#N.
What is the InChIKey of N-[3-[[4-[2-(3-chloro-5-cyano-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide?
The InChIKey is BPIPZYUFPGAHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O4S/c1-22(2,18-9-16(11-26)21(30-3)20(25)10-18)17-5-7-19(8-6-17)31-15-23-12-24(13-23,14-23)27-32(4,28)29/h5-10,27H,12-15H2,1-4H3.
What are the key properties of N-[3-[[4-[2-(3-chloro-5-cyano-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide?
N-[3-[[4-[2-(3-chloro-5-cyano-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide has a molecular weight of 475.01 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[2-(3-chloro-5-cyano-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide is sourced from PubChem (CID 166044771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).