3-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-2-[4-(methanesulfonamido)phenyl]propanamide

C26H31N3O5S — CID 67070103

IUPAC3-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-2-[4-(methanesulfonamido)phenyl]propanamide
SMILESCOc1c(CC(C(N)=O)c2ccc(NS(C)(=O)=O)cc2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C26H31N3O5S/c1-26(2,3)22-15-17(20-7-6-12-28-25(20)31)13-18(23(22)34-4)14-21(24(27)30)16-8-10-19(11-9-16)29-35(5,32)33/h6-13,15,21,29H,14H2,1-5H3,(H2,27,30)(H,28,31)
InChIKeyCIKMIPYASKSMFA-UHFFFAOYSA-N
MW497.62 g/mol
LogP3.53
Rot. Bonds8

About 3-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-2-[4-(methanesulfonamido)phenyl]propanamide

3-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-2-[4-(methanesulfonamido)phenyl]propanamide (PubChem CID 67070103) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is 3-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-2-[4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound Name3-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-2-[4-(methanesulfonamido)phenyl]propanamide
PubChem CID67070103
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Name3-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-2-[4-(methanesulfonamido)phenyl]propanamide
SMILESCOc1c(CC(C(N)=O)c2ccc(NS(C)(=O)=O)cc2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C26H31N3O5S/c1-26(2,3)22-15-17(20-7-6-12-28-25(20)31)13-18(23(22)34-4)14-21(24(27)30)16-8-10-19(11-9-16)29-35(5,32)33/h6-13,15,21,29H,14H2,1-5H3,(H2,27,30)(H,28,31)
InChIKeyCIKMIPYASKSMFA-UHFFFAOYSA-N
XLogP3.53
TPSA131.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-2-[4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of 3-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-2-[4-(methanesulfonamido)phenyl]propanamide (CID 67070103) is 3-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-2-[4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for 3-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-2-[4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for 3-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-2-[4-(methanesulfonamido)phenyl]propanamide is COc1c(CC(C(N)=O)c2ccc(NS(C)(=O)=O)cc2)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of 3-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-2-[4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is CIKMIPYASKSMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-26(2,3)22-15-17(20-7-6-12-28-25(20)31)13-18(23(22)34-4)14-21(24(27)30)16-8-10-19(11-9-16)29-35(5,32)33/h6-13,15,21,29H,14H2,1-5H3,(H2,27,30)(H,28,31).
What are the key properties of 3-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-2-[4-(methanesulfonamido)phenyl]propanamide?
3-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-2-[4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 497.62 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-2-[4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 67070103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).