N-[(3-hydroxycyclohexyl)methyl]-2-(3-methylbut-2-enylsulfanyl)benzamide

C19H27NO2S — CID 111460429

IUPACN-[(3-hydroxycyclohexyl)methyl]-2-(3-methylbut-2-enylsulfanyl)benzamide
SMILESCC(C)=CCSc1ccccc1C(=O)NCC1CCCC(O)C1
InChIInChI=1S/C19H27NO2S/c1-14(2)10-11-23-18-9-4-3-8-17(18)19(22)20-13-15-6-5-7-16(21)12-15/h3-4,8-10,15-16,21H,5-7,11-13H2,1-2H3,(H,20,22)
InChIKeyARDOGJIUKBNUMD-UHFFFAOYSA-N
MW333.50 g/mol
LogP4.03
Rot. Bonds6

About N-[(3-hydroxycyclohexyl)methyl]-2-(3-methylbut-2-enylsulfanyl)benzamide

N-[(3-hydroxycyclohexyl)methyl]-2-(3-methylbut-2-enylsulfanyl)benzamide (PubChem CID 111460429) has the molecular formula C19H27NO2S and a molecular weight of 333.50 g/mol. Its IUPAC name is N-[(3-hydroxycyclohexyl)methyl]-2-(3-methylbut-2-enylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[(3-hydroxycyclohexyl)methyl]-2-(3-methylbut-2-enylsulfanyl)benzamide
PubChem CID111460429
Molecular FormulaC19H27NO2S
Molecular Weight333.50 g/mol
Exact Mass333.18
IUPAC NameN-[(3-hydroxycyclohexyl)methyl]-2-(3-methylbut-2-enylsulfanyl)benzamide
SMILESCC(C)=CCSc1ccccc1C(=O)NCC1CCCC(O)C1
InChIInChI=1S/C19H27NO2S/c1-14(2)10-11-23-18-9-4-3-8-17(18)19(22)20-13-15-6-5-7-16(21)12-15/h3-4,8-10,15-16,21H,5-7,11-13H2,1-2H3,(H,20,22)
InChIKeyARDOGJIUKBNUMD-UHFFFAOYSA-N
XLogP4.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[(3-hydroxycyclohexyl)methyl]benzamide
CID 103950315
2-(difluoromethylsulfanyl)-N-[(3-hydroxycyclopentyl)methyl]benzamide
CID 103279883
2-ethylsulfinyl-N-[(3-hydroxycyclohexyl)methyl]benzamide
CID 111459737
N-[(3-hydroxycyclohexyl)methyl]-2-nitrobenzamide
CID 103691205
3-bromo-N-[(3-hydroxycyclohexyl)methyl]-2-methylbenzamide
CID 103707638
N-[(3-bromocyclohexyl)methyl]-2-methylsulfanylbenzamide
CID 114147792
2-chloro-N-[(3-hydroxycyclohexyl)methyl]pyridine-3-carboxamide
CID 103691065
N-[(3-hydroxycyclohexyl)methyl]-2-phenylacetamide
CID 113241295
4-tert-butyl-N-[(3-hydroxycyclohexyl)methyl]benzamide
CID 103691136
N-[(3-hydroxycyclohexyl)methyl]naphthalene-2-carboxamide
CID 103690977
N-[(3-chlorocyclopentyl)methyl]-2-methylsulfanylbenzamide
CID 106127010
N-[(3-hydroxycyclohexyl)methyl]pyridine-2-carboxamide
CID 111460504

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxycyclohexyl)methyl]-2-(3-methylbut-2-enylsulfanyl)benzamide?
The IUPAC name of N-[(3-hydroxycyclohexyl)methyl]-2-(3-methylbut-2-enylsulfanyl)benzamide (CID 111460429) is N-[(3-hydroxycyclohexyl)methyl]-2-(3-methylbut-2-enylsulfanyl)benzamide.
What is the SMILES notation for N-[(3-hydroxycyclohexyl)methyl]-2-(3-methylbut-2-enylsulfanyl)benzamide?
The canonical SMILES for N-[(3-hydroxycyclohexyl)methyl]-2-(3-methylbut-2-enylsulfanyl)benzamide is CC(C)=CCSc1ccccc1C(=O)NCC1CCCC(O)C1.
What is the InChIKey of N-[(3-hydroxycyclohexyl)methyl]-2-(3-methylbut-2-enylsulfanyl)benzamide?
The InChIKey is ARDOGJIUKBNUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2S/c1-14(2)10-11-23-18-9-4-3-8-17(18)19(22)20-13-15-6-5-7-16(21)12-15/h3-4,8-10,15-16,21H,5-7,11-13H2,1-2H3,(H,20,22).
What are the key properties of N-[(3-hydroxycyclohexyl)methyl]-2-(3-methylbut-2-enylsulfanyl)benzamide?
N-[(3-hydroxycyclohexyl)methyl]-2-(3-methylbut-2-enylsulfanyl)benzamide has a molecular weight of 333.50 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxycyclohexyl)methyl]-2-(3-methylbut-2-enylsulfanyl)benzamide is sourced from PubChem (CID 111460429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).