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

C18H23FN2O3S — CID 4792343

IUPACN-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCCCn1c(C)cc(C(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)c1C
InChIInChI=1S/C18H23FN2O3S/c1-5-10-21-13(2)11-17(14(21)3)18(22)12-20(4)25(23,24)16-8-6-15(19)7-9-16/h6-9,11H,5,10,12H2,1-4H3
InChIKeySPPVJGAAPYDZQK-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.16
Rot. Bonds7

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

N-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide (PubChem CID 4792343) has the molecular formula C18H23FN2O3S and a molecular weight of 366.46 g/mol. Its IUPAC name is N-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide
PubChem CID4792343
Molecular FormulaC18H23FN2O3S
Molecular Weight366.46 g/mol
Exact Mass366.14
IUPAC NameN-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCCCn1c(C)cc(C(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)c1C
InChIInChI=1S/C18H23FN2O3S/c1-5-10-21-13(2)11-17(14(21)3)18(22)12-20(4)25(23,24)16-8-6-15(19)7-9-16/h6-9,11H,5,10,12H2,1-4H3
InChIKeySPPVJGAAPYDZQK-UHFFFAOYSA-N
XLogP3.16
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide (CID 4792343) is N-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide is CCCn1c(C)cc(C(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)c1C.
What is the InChIKey of N-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide?
The InChIKey is SPPVJGAAPYDZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O3S/c1-5-10-21-13(2)11-17(14(21)3)18(22)12-20(4)25(23,24)16-8-6-15(19)7-9-16/h6-9,11H,5,10,12H2,1-4H3.
What are the key properties of N-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide?
N-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide has a molecular weight of 366.46 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-4-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 4792343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).