4-bromo-N-[(2-pyrrolidin-1-yl-3-sulfanylcyclohexyl)methyl]benzamide

C18H25BrN2OS — CID 57183809

IUPAC4-bromo-N-[(2-pyrrolidin-1-yl-3-sulfanylcyclohexyl)methyl]benzamide
SMILESO=C(NCC1CCCC(S)C1N1CCCC1)c1ccc(Br)cc1
InChIInChI=1S/C18H25BrN2OS/c19-15-8-6-13(7-9-15)18(22)20-12-14-4-3-5-16(23)17(14)21-10-1-2-11-21/h6-9,14,16-17,23H,1-5,10-12H2,(H,20,22)
InChIKeyLOLVDSOVBIVCMX-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.74
Rot. Bonds4

About 4-bromo-N-[(2-pyrrolidin-1-yl-3-sulfanylcyclohexyl)methyl]benzamide

4-bromo-N-[(2-pyrrolidin-1-yl-3-sulfanylcyclohexyl)methyl]benzamide (PubChem CID 57183809) has the molecular formula C18H25BrN2OS and a molecular weight of 397.38 g/mol. Its IUPAC name is 4-bromo-N-[(2-pyrrolidin-1-yl-3-sulfanylcyclohexyl)methyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(2-pyrrolidin-1-yl-3-sulfanylcyclohexyl)methyl]benzamide
PubChem CID57183809
Molecular FormulaC18H25BrN2OS
Molecular Weight397.38 g/mol
Exact Mass396.09
IUPAC Name4-bromo-N-[(2-pyrrolidin-1-yl-3-sulfanylcyclohexyl)methyl]benzamide
SMILESO=C(NCC1CCCC(S)C1N1CCCC1)c1ccc(Br)cc1
InChIInChI=1S/C18H25BrN2OS/c19-15-8-6-13(7-9-15)18(22)20-12-14-4-3-5-16(23)17(14)21-10-1-2-11-21/h6-9,14,16-17,23H,1-5,10-12H2,(H,20,22)
InChIKeyLOLVDSOVBIVCMX-UHFFFAOYSA-N
XLogP3.74
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-bromo-N-[(2-pyrrolidin-1-yl-3-sulfanylcyclohexyl)methyl]benzamide?
The IUPAC name of 4-bromo-N-[(2-pyrrolidin-1-yl-3-sulfanylcyclohexyl)methyl]benzamide (CID 57183809) is 4-bromo-N-[(2-pyrrolidin-1-yl-3-sulfanylcyclohexyl)methyl]benzamide.
What is the SMILES notation for 4-bromo-N-[(2-pyrrolidin-1-yl-3-sulfanylcyclohexyl)methyl]benzamide?
The canonical SMILES for 4-bromo-N-[(2-pyrrolidin-1-yl-3-sulfanylcyclohexyl)methyl]benzamide is O=C(NCC1CCCC(S)C1N1CCCC1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(2-pyrrolidin-1-yl-3-sulfanylcyclohexyl)methyl]benzamide?
The InChIKey is LOLVDSOVBIVCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2OS/c19-15-8-6-13(7-9-15)18(22)20-12-14-4-3-5-16(23)17(14)21-10-1-2-11-21/h6-9,14,16-17,23H,1-5,10-12H2,(H,20,22).
What are the key properties of 4-bromo-N-[(2-pyrrolidin-1-yl-3-sulfanylcyclohexyl)methyl]benzamide?
4-bromo-N-[(2-pyrrolidin-1-yl-3-sulfanylcyclohexyl)methyl]benzamide has a molecular weight of 397.38 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-pyrrolidin-1-yl-3-sulfanylcyclohexyl)methyl]benzamide is sourced from PubChem (CID 57183809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).