5-fluoro-N-[(3R)-1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]-2-methylbenzenesulfonamide

C20H22FN3O2S — CID 25036690

IUPAC5-fluoro-N-[(3R)-1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]-2-methylbenzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)N[C@@H]1CCN(Cc2cccc3[nH]ccc23)C1
InChIInChI=1S/C20H22FN3O2S/c1-14-5-6-16(21)11-20(14)27(25,26)23-17-8-10-24(13-17)12-15-3-2-4-19-18(15)7-9-22-19/h2-7,9,11,17,22-23H,8,10,12-13H2,1H3/t17-/m1/s1
InChIKeyDKNIFVZWIFYROA-QGZVFWFLSA-N
MW387.48 g/mol
LogP3.17
Rot. Bonds5

About 5-fluoro-N-[(3R)-1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]-2-methylbenzenesulfonamide

5-fluoro-N-[(3R)-1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]-2-methylbenzenesulfonamide (PubChem CID 25036690) has the molecular formula C20H22FN3O2S and a molecular weight of 387.48 g/mol. Its IUPAC name is 5-fluoro-N-[(3R)-1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-fluoro-N-[(3R)-1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]-2-methylbenzenesulfonamide
PubChem CID25036690
Molecular FormulaC20H22FN3O2S
Molecular Weight387.48 g/mol
Exact Mass387.14
IUPAC Name5-fluoro-N-[(3R)-1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]-2-methylbenzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)N[C@@H]1CCN(Cc2cccc3[nH]ccc23)C1
InChIInChI=1S/C20H22FN3O2S/c1-14-5-6-16(21)11-20(14)27(25,26)23-17-8-10-24(13-17)12-15-3-2-4-19-18(15)7-9-22-19/h2-7,9,11,17,22-23H,8,10,12-13H2,1H3/t17-/m1/s1
InChIKeyDKNIFVZWIFYROA-QGZVFWFLSA-N
XLogP3.17
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(3R)-1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-fluoro-N-[(3R)-1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]-2-methylbenzenesulfonamide (CID 25036690) is 5-fluoro-N-[(3R)-1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-fluoro-N-[(3R)-1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-fluoro-N-[(3R)-1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]-2-methylbenzenesulfonamide is Cc1ccc(F)cc1S(=O)(=O)N[C@@H]1CCN(Cc2cccc3[nH]ccc23)C1.
What is the InChIKey of 5-fluoro-N-[(3R)-1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]-2-methylbenzenesulfonamide?
The InChIKey is DKNIFVZWIFYROA-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22FN3O2S/c1-14-5-6-16(21)11-20(14)27(25,26)23-17-8-10-24(13-17)12-15-3-2-4-19-18(15)7-9-22-19/h2-7,9,11,17,22-23H,8,10,12-13H2,1H3/t17-/m1/s1.
What are the key properties of 5-fluoro-N-[(3R)-1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]-2-methylbenzenesulfonamide?
5-fluoro-N-[(3R)-1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]-2-methylbenzenesulfonamide has a molecular weight of 387.48 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(3R)-1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 25036690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).