3-phenoxy-N-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]benzamide

C18H20N2O2S — CID 22986083

IUPAC3-phenoxy-N-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1C[C@H](S)CN1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C18H20N2O2S/c21-18(20-11-14-10-17(23)12-19-14)13-5-4-8-16(9-13)22-15-6-2-1-3-7-15/h1-9,14,17,19,23H,10-12H2,(H,20,21)/t14-,17-/m0/s1
InChIKeyYMHHVJYSUCDIEE-YOEHRIQHSA-N
MW328.44 g/mol
LogP2.87
Rot. Bonds5

About 3-phenoxy-N-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]benzamide

3-phenoxy-N-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]benzamide (PubChem CID 22986083) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 3-phenoxy-N-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-phenoxy-N-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]benzamide
PubChem CID22986083
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name3-phenoxy-N-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1C[C@H](S)CN1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C18H20N2O2S/c21-18(20-11-14-10-17(23)12-19-14)13-5-4-8-16(9-13)22-15-6-2-1-3-7-15/h1-9,14,17,19,23H,10-12H2,(H,20,21)/t14-,17-/m0/s1
InChIKeyYMHHVJYSUCDIEE-YOEHRIQHSA-N
XLogP2.87
TPSA50.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-N-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]benzamide?
The IUPAC name of 3-phenoxy-N-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]benzamide (CID 22986083) is 3-phenoxy-N-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]benzamide.
What is the SMILES notation for 3-phenoxy-N-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]benzamide?
The canonical SMILES for 3-phenoxy-N-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]benzamide is O=C(NC[C@@H]1C[C@H](S)CN1)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 3-phenoxy-N-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]benzamide?
The InChIKey is YMHHVJYSUCDIEE-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H20N2O2S/c21-18(20-11-14-10-17(23)12-19-14)13-5-4-8-16(9-13)22-15-6-2-1-3-7-15/h1-9,14,17,19,23H,10-12H2,(H,20,21)/t14-,17-/m0/s1.
What are the key properties of 3-phenoxy-N-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]benzamide?
3-phenoxy-N-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]benzamide has a molecular weight of 328.44 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxy-N-[[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 22986083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).