N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

C21H28FN3O4S — CID 67440314

IUPACN-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCOc1nc(C(C)(C)C)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H28FN3O4S/c1-13(14-7-9-17(16(22)11-14)25-30(6,27)28)19(26)23-12-15-8-10-18(21(2,3)4)24-20(15)29-5/h7-11,13,25H,12H2,1-6H3,(H,23,26)
InChIKeyIUVDCUGJQGZKBQ-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.32
Rot. Bonds7

About N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide

N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 67440314) has the molecular formula C21H28FN3O4S and a molecular weight of 437.54 g/mol. Its IUPAC name is N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID67440314
Molecular FormulaC21H28FN3O4S
Molecular Weight437.54 g/mol
Exact Mass437.18
IUPAC NameN-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCOc1nc(C(C)(C)C)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H28FN3O4S/c1-13(14-7-9-17(16(22)11-14)25-30(6,27)28)19(26)23-12-15-8-10-18(21(2,3)4)24-20(15)29-5/h7-11,13,25H,12H2,1-6H3,(H,23,26)
InChIKeyIUVDCUGJQGZKBQ-UHFFFAOYSA-N
XLogP3.32
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[6-tert-butyl-2-(3-methylbutoxy)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 67441632
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 25063516
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[(4-methoxyphenyl)methoxy]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 71698888
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 25063518
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 66644459
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(3-fluoro-4-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 67440200
N-[[2-cyano-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 25063557
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-propyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 118707572
N-[[2-(2,3-dihydro-1H-inden-2-yloxy)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 58873474
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(pyridin-4-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 71503662
N-[[2-(4-chloroanilino)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 58873641
N-[[2,4-dibromo-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 87840143

Frequently Asked Questions

What is the IUPAC name of N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 67440314) is N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is COc1nc(C(C)(C)C)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is IUVDCUGJQGZKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O4S/c1-13(14-7-9-17(16(22)11-14)25-30(6,27)28)19(26)23-12-15-8-10-18(21(2,3)4)24-20(15)29-5/h7-11,13,25H,12H2,1-6H3,(H,23,26).
What are the key properties of N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 437.54 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-tert-butyl-2-methoxy-3-pyridinyl)methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 67440314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).