N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]sulfonylethyl]-4-fluoro-N-methylbenzenesulfonamide

C21H27FN2O5S2 — CID 42925313

IUPACN-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]sulfonylethyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCCOc1ccc(C2CCCN2S(=O)(=O)CCN(C)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H27FN2O5S2/c1-3-29-19-10-6-17(7-11-19)21-5-4-14-24(21)30(25,26)16-15-23(2)31(27,28)20-12-8-18(22)9-13-20/h6-13,21H,3-5,14-16H2,1-2H3
InChIKeyKEUOTZRHKBBSIR-UHFFFAOYSA-N
MW470.59 g/mol
LogP3.01
Rot. Bonds9

About N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]sulfonylethyl]-4-fluoro-N-methylbenzenesulfonamide

N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]sulfonylethyl]-4-fluoro-N-methylbenzenesulfonamide (PubChem CID 42925313) has the molecular formula C21H27FN2O5S2 and a molecular weight of 470.59 g/mol. Its IUPAC name is N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]sulfonylethyl]-4-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]sulfonylethyl]-4-fluoro-N-methylbenzenesulfonamide
PubChem CID42925313
Molecular FormulaC21H27FN2O5S2
Molecular Weight470.59 g/mol
Exact Mass470.13
IUPAC NameN-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]sulfonylethyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCCOc1ccc(C2CCCN2S(=O)(=O)CCN(C)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H27FN2O5S2/c1-3-29-19-10-6-17(7-11-19)21-5-4-14-24(21)30(25,26)16-15-23(2)31(27,28)20-12-8-18(22)9-13-20/h6-13,21H,3-5,14-16H2,1-2H3
InChIKeyKEUOTZRHKBBSIR-UHFFFAOYSA-N
XLogP3.01
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]sulfonylethyl]-4-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]sulfonylethyl]-4-fluoro-N-methylbenzenesulfonamide (CID 42925313) is N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]sulfonylethyl]-4-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]sulfonylethyl]-4-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]sulfonylethyl]-4-fluoro-N-methylbenzenesulfonamide is CCOc1ccc(C2CCCN2S(=O)(=O)CCN(C)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]sulfonylethyl]-4-fluoro-N-methylbenzenesulfonamide?
The InChIKey is KEUOTZRHKBBSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O5S2/c1-3-29-19-10-6-17(7-11-19)21-5-4-14-24(21)30(25,26)16-15-23(2)31(27,28)20-12-8-18(22)9-13-20/h6-13,21H,3-5,14-16H2,1-2H3.
What are the key properties of N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]sulfonylethyl]-4-fluoro-N-methylbenzenesulfonamide?
N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]sulfonylethyl]-4-fluoro-N-methylbenzenesulfonamide has a molecular weight of 470.59 g/mol, XLogP of 3.01, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]sulfonylethyl]-4-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 42925313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).