N-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide

C17H25NO4S — CID 121498243

IUPACN-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide
SMILESCS(=O)(=O)c1ccc(C2(C(=O)NCCCO)CCCCC2)cc1
InChIInChI=1S/C17H25NO4S/c1-23(21,22)15-8-6-14(7-9-15)17(10-3-2-4-11-17)16(20)18-12-5-13-19/h6-9,19H,2-5,10-13H2,1H3,(H,18,20)
InChIKeyVSYYLBCEODWEQF-UHFFFAOYSA-N
MW339.46 g/mol
LogP1.79
Rot. Bonds6

About N-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide

N-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide (PubChem CID 121498243) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide
PubChem CID121498243
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC NameN-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide
SMILESCS(=O)(=O)c1ccc(C2(C(=O)NCCCO)CCCCC2)cc1
InChIInChI=1S/C17H25NO4S/c1-23(21,22)15-8-6-14(7-9-15)17(10-3-2-4-11-17)16(20)18-12-5-13-19/h6-9,19H,2-5,10-13H2,1H3,(H,18,20)
InChIKeyVSYYLBCEODWEQF-UHFFFAOYSA-N
XLogP1.79
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide (CID 121498243) is N-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide is CS(=O)(=O)c1ccc(C2(C(=O)NCCCO)CCCCC2)cc1.
What is the InChIKey of N-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide?
The InChIKey is VSYYLBCEODWEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-23(21,22)15-8-6-14(7-9-15)17(10-3-2-4-11-17)16(20)18-12-5-13-19/h6-9,19H,2-5,10-13H2,1H3,(H,18,20).
What are the key properties of N-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide?
N-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide has a molecular weight of 339.46 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 121498243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).