N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide

C24H29N3O4S — CID 46840759

IUPACN-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide
SMILESCOc1c(CCc2ccc(NS(C)(=O)=O)cc2)cc(-c2ncc[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C24H29N3O4S/c1-24(2,3)20-15-18(21-23(28)26-13-12-25-21)14-17(22(20)31-4)9-6-16-7-10-19(11-8-16)27-32(5,29)30/h7-8,10-15,27H,6,9H2,1-5H3,(H,26,28)
InChIKeyTVIILOKLXZNZTD-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.90
Rot. Bonds7

About N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide

N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide (PubChem CID 46840759) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide
PubChem CID46840759
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC NameN-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide
SMILESCOc1c(CCc2ccc(NS(C)(=O)=O)cc2)cc(-c2ncc[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C24H29N3O4S/c1-24(2,3)20-15-18(21-23(28)26-13-12-25-21)14-17(22(20)31-4)9-6-16-7-10-19(11-8-16)27-32(5,29)30/h7-8,10-15,27H,6,9H2,1-5H3,(H,26,28)
InChIKeyTVIILOKLXZNZTD-UHFFFAOYSA-N
XLogP3.90
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide (CID 46840759) is N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide is COc1c(CCc2ccc(NS(C)(=O)=O)cc2)cc(-c2ncc[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide?
The InChIKey is TVIILOKLXZNZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-24(2,3)20-15-18(21-23(28)26-13-12-25-21)14-17(22(20)31-4)9-6-16-7-10-19(11-8-16)27-32(5,29)30/h7-8,10-15,27H,6,9H2,1-5H3,(H,26,28).
What are the key properties of N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide?
N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide has a molecular weight of 455.58 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 46840759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).