2-methylsulfanyl-N-phenyl-N-[(3S)-pyrrolidin-3-yl]benzamide

C18H20N2OS — CID 45272720

IUPAC2-methylsulfanyl-N-phenyl-N-[(3S)-pyrrolidin-3-yl]benzamide
SMILESCSc1ccccc1C(=O)N(c1ccccc1)[C@H]1CCNC1
InChIInChI=1S/C18H20N2OS/c1-22-17-10-6-5-9-16(17)18(21)20(15-11-12-19-13-15)14-7-3-2-4-8-14/h2-10,15,19H,11-13H2,1H3/t15-/m0/s1
InChIKeyFLOGKESFYXJKPK-HNNXBMFYSA-N
MW312.44 g/mol
LogP3.42
Rot. Bonds4

About 2-methylsulfanyl-N-phenyl-N-[(3S)-pyrrolidin-3-yl]benzamide

2-methylsulfanyl-N-phenyl-N-[(3S)-pyrrolidin-3-yl]benzamide (PubChem CID 45272720) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-methylsulfanyl-N-phenyl-N-[(3S)-pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-phenyl-N-[(3S)-pyrrolidin-3-yl]benzamide
PubChem CID45272720
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name2-methylsulfanyl-N-phenyl-N-[(3S)-pyrrolidin-3-yl]benzamide
SMILESCSc1ccccc1C(=O)N(c1ccccc1)[C@H]1CCNC1
InChIInChI=1S/C18H20N2OS/c1-22-17-10-6-5-9-16(17)18(21)20(15-11-12-19-13-15)14-7-3-2-4-8-14/h2-10,15,19H,11-13H2,1H3/t15-/m0/s1
InChIKeyFLOGKESFYXJKPK-HNNXBMFYSA-N
XLogP3.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-phenyl-N-[(3S)-pyrrolidin-3-yl]benzamide?
The IUPAC name of 2-methylsulfanyl-N-phenyl-N-[(3S)-pyrrolidin-3-yl]benzamide (CID 45272720) is 2-methylsulfanyl-N-phenyl-N-[(3S)-pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 2-methylsulfanyl-N-phenyl-N-[(3S)-pyrrolidin-3-yl]benzamide?
The canonical SMILES for 2-methylsulfanyl-N-phenyl-N-[(3S)-pyrrolidin-3-yl]benzamide is CSc1ccccc1C(=O)N(c1ccccc1)[C@H]1CCNC1.
What is the InChIKey of 2-methylsulfanyl-N-phenyl-N-[(3S)-pyrrolidin-3-yl]benzamide?
The InChIKey is FLOGKESFYXJKPK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-22-17-10-6-5-9-16(17)18(21)20(15-11-12-19-13-15)14-7-3-2-4-8-14/h2-10,15,19H,11-13H2,1H3/t15-/m0/s1.
What are the key properties of 2-methylsulfanyl-N-phenyl-N-[(3S)-pyrrolidin-3-yl]benzamide?
2-methylsulfanyl-N-phenyl-N-[(3S)-pyrrolidin-3-yl]benzamide has a molecular weight of 312.44 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-phenyl-N-[(3S)-pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 45272720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).