3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide

C19H23FN2O3S2 — CID 44609848

IUPAC3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
SMILESCSc1ccc(Oc2ccc(S(N)(=O)=O)cc2CN2CC[C@H](F)C2)cc1C
InChIInChI=1S/C19H23FN2O3S2/c1-13-9-16(3-6-19(13)26-2)25-18-5-4-17(27(21,23)24)10-14(18)11-22-8-7-15(20)12-22/h3-6,9-10,15H,7-8,11-12H2,1-2H3,(H2,21,23,24)/t15-/m0/s1
InChIKeySADUNYMICDUSBC-HNNXBMFYSA-N
MW410.54 g/mol
LogP3.70
Rot. Bonds6

About 3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide

3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide (PubChem CID 44609848) has the molecular formula C19H23FN2O3S2 and a molecular weight of 410.54 g/mol. Its IUPAC name is 3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
PubChem CID44609848
Molecular FormulaC19H23FN2O3S2
Molecular Weight410.54 g/mol
Exact Mass410.11
IUPAC Name3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
SMILESCSc1ccc(Oc2ccc(S(N)(=O)=O)cc2CN2CC[C@H](F)C2)cc1C
InChIInChI=1S/C19H23FN2O3S2/c1-13-9-16(3-6-19(13)26-2)25-18-5-4-17(27(21,23)24)10-14(18)11-22-8-7-15(20)12-22/h3-6,9-10,15H,7-8,11-12H2,1-2H3,(H2,21,23,24)/t15-/m0/s1
InChIKeySADUNYMICDUSBC-HNNXBMFYSA-N
XLogP3.70
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide?
The IUPAC name of 3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide (CID 44609848) is 3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide.
What is the SMILES notation for 3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide?
The canonical SMILES for 3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide is CSc1ccc(Oc2ccc(S(N)(=O)=O)cc2CN2CC[C@H](F)C2)cc1C.
What is the InChIKey of 3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide?
The InChIKey is SADUNYMICDUSBC-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23FN2O3S2/c1-13-9-16(3-6-19(13)26-2)25-18-5-4-17(27(21,23)24)10-14(18)11-22-8-7-15(20)12-22/h3-6,9-10,15H,7-8,11-12H2,1-2H3,(H2,21,23,24)/t15-/m0/s1.
What are the key properties of 3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide?
3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide has a molecular weight of 410.54 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide is sourced from PubChem (CID 44609848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).