N,N-diethyl-1-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-sulfonamide

C24H28FN3O4S — CID 30556947

IUPACN,N-diethyl-1-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)c2cc(C)n(Cc3ccc(F)cc3)c2C)c1
InChIInChI=1S/C24H28FN3O4S/c1-5-27(6-2)33(31,32)21-11-12-24(30)26(15-21)16-23(29)22-13-17(3)28(18(22)4)14-19-7-9-20(25)10-8-19/h7-13,15H,5-6,14,16H2,1-4H3
InChIKeySGVNVFXQLIBQLD-UHFFFAOYSA-N
MW473.57 g/mol
LogP3.37
Rot. Bonds9

About N,N-diethyl-1-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-sulfonamide

N,N-diethyl-1-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-sulfonamide (PubChem CID 30556947) has the molecular formula C24H28FN3O4S and a molecular weight of 473.57 g/mol. Its IUPAC name is N,N-diethyl-1-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-1-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-sulfonamide
PubChem CID30556947
Molecular FormulaC24H28FN3O4S
Molecular Weight473.57 g/mol
Exact Mass473.18
IUPAC NameN,N-diethyl-1-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)c2cc(C)n(Cc3ccc(F)cc3)c2C)c1
InChIInChI=1S/C24H28FN3O4S/c1-5-27(6-2)33(31,32)21-11-12-24(30)26(15-21)16-23(29)22-13-17(3)28(18(22)4)14-19-7-9-20(25)10-8-19/h7-13,15H,5-6,14,16H2,1-4H3
InChIKeySGVNVFXQLIBQLD-UHFFFAOYSA-N
XLogP3.37
TPSA81.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-sulfonamide?
The IUPAC name of N,N-diethyl-1-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-sulfonamide (CID 30556947) is N,N-diethyl-1-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-sulfonamide.
What is the SMILES notation for N,N-diethyl-1-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-sulfonamide?
The canonical SMILES for N,N-diethyl-1-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-sulfonamide is CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)c2cc(C)n(Cc3ccc(F)cc3)c2C)c1.
What is the InChIKey of N,N-diethyl-1-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-sulfonamide?
The InChIKey is SGVNVFXQLIBQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O4S/c1-5-27(6-2)33(31,32)21-11-12-24(30)26(15-21)16-23(29)22-13-17(3)28(18(22)4)14-19-7-9-20(25)10-8-19/h7-13,15H,5-6,14,16H2,1-4H3.
What are the key properties of N,N-diethyl-1-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-sulfonamide?
N,N-diethyl-1-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-sulfonamide has a molecular weight of 473.57 g/mol, XLogP of 3.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-sulfonamide is sourced from PubChem (CID 30556947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).