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

C27H33ClN2O4S — CID 167675514

IUPACN-[3-[1-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide
SMILESCCCOc1c(Cl)cc(C(C)(C)c2ccc(OC(C)C34CC(NS(C)(=O)=O)(C3)C4)cc2)cc1C#N
InChIInChI=1S/C27H33ClN2O4S/c1-6-11-33-24-19(14-29)12-21(13-23(24)28)25(3,4)20-7-9-22(10-8-20)34-18(2)26-15-27(16-26,17-26)30-35(5,31)32/h7-10,12-13,18,30H,6,11,15-17H2,1-5H3
InChIKeyDDNBOJLCGNNYNB-UHFFFAOYSA-N
MW517.09 g/mol
LogP5.57
Rot. Bonds10

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

N-[3-[1-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide (PubChem CID 167675514) has the molecular formula C27H33ClN2O4S and a molecular weight of 517.09 g/mol. Its IUPAC name is N-[3-[1-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[1-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide
PubChem CID167675514
Molecular FormulaC27H33ClN2O4S
Molecular Weight517.09 g/mol
Exact Mass516.18
IUPAC NameN-[3-[1-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide
SMILESCCCOc1c(Cl)cc(C(C)(C)c2ccc(OC(C)C34CC(NS(C)(=O)=O)(C3)C4)cc2)cc1C#N
InChIInChI=1S/C27H33ClN2O4S/c1-6-11-33-24-19(14-29)12-21(13-23(24)28)25(3,4)20-7-9-22(10-8-20)34-18(2)26-15-27(16-26,17-26)30-35(5,31)32/h7-10,12-13,18,30H,6,11,15-17H2,1-5H3
InChIKeyDDNBOJLCGNNYNB-UHFFFAOYSA-N
XLogP5.57
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.09
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide?
The IUPAC name of N-[3-[1-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide (CID 167675514) is N-[3-[1-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide.
What is the SMILES notation for N-[3-[1-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide?
The canonical SMILES for N-[3-[1-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide is CCCOc1c(Cl)cc(C(C)(C)c2ccc(OC(C)C34CC(NS(C)(=O)=O)(C3)C4)cc2)cc1C#N.
What is the InChIKey of N-[3-[1-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide?
The InChIKey is DDNBOJLCGNNYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O4S/c1-6-11-33-24-19(14-29)12-21(13-23(24)28)25(3,4)20-7-9-22(10-8-20)34-18(2)26-15-27(16-26,17-26)30-35(5,31)32/h7-10,12-13,18,30H,6,11,15-17H2,1-5H3.
What are the key properties of N-[3-[1-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide?
N-[3-[1-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide has a molecular weight of 517.09 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]ethyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide is sourced from PubChem (CID 167675514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).