N-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]phenyl]-4-fluoro-N-methylbenzenesulfonamide

C24H27FN2O4S — CID 2079174

IUPACN-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]phenyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCCCn1c(C)cc(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(F)cc3)cc2)c1C
InChIInChI=1S/C24H27FN2O4S/c1-5-14-27-17(2)15-23(18(27)3)24(28)16-31-21-10-8-20(9-11-21)26(4)32(29,30)22-12-6-19(25)7-13-22/h6-13,15H,5,14,16H2,1-4H3
InChIKeyPUFYKTUKGONGRF-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.74
Rot. Bonds9

About N-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]phenyl]-4-fluoro-N-methylbenzenesulfonamide

N-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]phenyl]-4-fluoro-N-methylbenzenesulfonamide (PubChem CID 2079174) has the molecular formula C24H27FN2O4S and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]phenyl]-4-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]phenyl]-4-fluoro-N-methylbenzenesulfonamide
PubChem CID2079174
Molecular FormulaC24H27FN2O4S
Molecular Weight458.56 g/mol
Exact Mass458.17
IUPAC NameN-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]phenyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCCCn1c(C)cc(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(F)cc3)cc2)c1C
InChIInChI=1S/C24H27FN2O4S/c1-5-14-27-17(2)15-23(18(27)3)24(28)16-31-21-10-8-20(9-11-21)26(4)32(29,30)22-12-6-19(25)7-13-22/h6-13,15H,5,14,16H2,1-4H3
InChIKeyPUFYKTUKGONGRF-UHFFFAOYSA-N
XLogP4.74
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]phenyl]-4-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]phenyl]-4-fluoro-N-methylbenzenesulfonamide (CID 2079174) is N-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]phenyl]-4-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]phenyl]-4-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]phenyl]-4-fluoro-N-methylbenzenesulfonamide is CCCn1c(C)cc(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(F)cc3)cc2)c1C.
What is the InChIKey of N-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]phenyl]-4-fluoro-N-methylbenzenesulfonamide?
The InChIKey is PUFYKTUKGONGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O4S/c1-5-14-27-17(2)15-23(18(27)3)24(28)16-31-21-10-8-20(9-11-21)26(4)32(29,30)22-12-6-19(25)7-13-22/h6-13,15H,5,14,16H2,1-4H3.
What are the key properties of N-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]phenyl]-4-fluoro-N-methylbenzenesulfonamide?
N-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]phenyl]-4-fluoro-N-methylbenzenesulfonamide has a molecular weight of 458.56 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethoxy]phenyl]-4-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 2079174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).