N-[3-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide

C25H30N2O4S — CID 44624150

IUPACN-[3-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide
SMILESCOc1c(CCc2cccc(NS(C)(=O)=O)c2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C25H30N2O4S/c1-25(2,3)22-16-19(21-10-7-13-26-24(21)28)15-18(23(22)31-4)12-11-17-8-6-9-20(14-17)27-32(5,29)30/h6-10,13-16,27H,11-12H2,1-5H3,(H,26,28)
InChIKeySKEONOMCXCMHQC-UHFFFAOYSA-N
MW454.59 g/mol
LogP4.50
Rot. Bonds7

About N-[3-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide

N-[3-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide (PubChem CID 44624150) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is N-[3-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide
PubChem CID44624150
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC NameN-[3-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide
SMILESCOc1c(CCc2cccc(NS(C)(=O)=O)c2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C25H30N2O4S/c1-25(2,3)22-16-19(21-10-7-13-26-24(21)28)15-18(23(22)31-4)12-11-17-8-6-9-20(14-17)27-32(5,29)30/h6-10,13-16,27H,11-12H2,1-5H3,(H,26,28)
InChIKeySKEONOMCXCMHQC-UHFFFAOYSA-N
XLogP4.50
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide (CID 44624150) is N-[3-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide is COc1c(CCc2cccc(NS(C)(=O)=O)c2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of N-[3-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide?
The InChIKey is SKEONOMCXCMHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-25(2,3)22-16-19(21-10-7-13-26-24(21)28)15-18(23(22)31-4)12-11-17-8-6-9-20(14-17)27-32(5,29)30/h6-10,13-16,27H,11-12H2,1-5H3,(H,26,28).
What are the key properties of N-[3-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide?
N-[3-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide has a molecular weight of 454.59 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 44624150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).