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

C18H26N2OS — CID 11587772

IUPACN-cyclohexyl-2-methylsulfanyl-N-[(3S)-pyrrolidin-3-yl]benzamide
SMILESCSc1ccccc1C(=O)N(C1CCCCC1)[C@H]1CCNC1
InChIInChI=1S/C18H26N2OS/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/h5-6,9-10,14-15,19H,2-4,7-8,11-13H2,1H3/t15-/m0/s1
InChIKeyABYFXYVIEFXQPH-HNNXBMFYSA-N
MW318.49 g/mol
LogP3.55
Rot. Bonds4

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

N-cyclohexyl-2-methylsulfanyl-N-[(3S)-pyrrolidin-3-yl]benzamide (PubChem CID 11587772) has the molecular formula C18H26N2OS and a molecular weight of 318.49 g/mol. Its IUPAC name is N-cyclohexyl-2-methylsulfanyl-N-[(3S)-pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound NameN-cyclohexyl-2-methylsulfanyl-N-[(3S)-pyrrolidin-3-yl]benzamide
PubChem CID11587772
Molecular FormulaC18H26N2OS
Molecular Weight318.49 g/mol
Exact Mass318.18
IUPAC NameN-cyclohexyl-2-methylsulfanyl-N-[(3S)-pyrrolidin-3-yl]benzamide
SMILESCSc1ccccc1C(=O)N(C1CCCCC1)[C@H]1CCNC1
InChIInChI=1S/C18H26N2OS/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/h5-6,9-10,14-15,19H,2-4,7-8,11-13H2,1H3/t15-/m0/s1
InChIKeyABYFXYVIEFXQPH-HNNXBMFYSA-N
XLogP3.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-methylsulfanyl-N-[(3S)-pyrrolidin-3-yl]benzamide?
The IUPAC name of N-cyclohexyl-2-methylsulfanyl-N-[(3S)-pyrrolidin-3-yl]benzamide (CID 11587772) is N-cyclohexyl-2-methylsulfanyl-N-[(3S)-pyrrolidin-3-yl]benzamide.
What is the SMILES notation for N-cyclohexyl-2-methylsulfanyl-N-[(3S)-pyrrolidin-3-yl]benzamide?
The canonical SMILES for N-cyclohexyl-2-methylsulfanyl-N-[(3S)-pyrrolidin-3-yl]benzamide is CSc1ccccc1C(=O)N(C1CCCCC1)[C@H]1CCNC1.
What is the InChIKey of N-cyclohexyl-2-methylsulfanyl-N-[(3S)-pyrrolidin-3-yl]benzamide?
The InChIKey is ABYFXYVIEFXQPH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N2OS/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/h5-6,9-10,14-15,19H,2-4,7-8,11-13H2,1H3/t15-/m0/s1.
What are the key properties of N-cyclohexyl-2-methylsulfanyl-N-[(3S)-pyrrolidin-3-yl]benzamide?
N-cyclohexyl-2-methylsulfanyl-N-[(3S)-pyrrolidin-3-yl]benzamide has a molecular weight of 318.49 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-methylsulfanyl-N-[(3S)-pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 11587772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).