N-butyl-2-(4-cyclohexylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C22H33NO4S — CID 40722854

IUPACN-butyl-2-(4-cyclohexylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCCCCN(C(=O)COc1ccc(C2CCCCC2)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H33NO4S/c1-2-3-14-23(20-13-15-28(25,26)17-20)22(24)16-27-21-11-9-19(10-12-21)18-7-5-4-6-8-18/h9-12,18,20H,2-8,13-17H2,1H3/t20-/m0/s1
InChIKeySQGMAQLEPMTAHR-FQEVSTJZSA-N
MW407.58 g/mol
LogP3.93
Rot. Bonds8

About N-butyl-2-(4-cyclohexylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

N-butyl-2-(4-cyclohexylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 40722854) has the molecular formula C22H33NO4S and a molecular weight of 407.58 g/mol. Its IUPAC name is N-butyl-2-(4-cyclohexylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-(4-cyclohexylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID40722854
Molecular FormulaC22H33NO4S
Molecular Weight407.58 g/mol
Exact Mass407.21
IUPAC NameN-butyl-2-(4-cyclohexylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCCCCN(C(=O)COc1ccc(C2CCCCC2)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H33NO4S/c1-2-3-14-23(20-13-15-28(25,26)17-20)22(24)16-27-21-11-9-19(10-12-21)18-7-5-4-6-8-18/h9-12,18,20H,2-8,13-17H2,1H3/t20-/m0/s1
InChIKeySQGMAQLEPMTAHR-FQEVSTJZSA-N
XLogP3.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-acetylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 55327740
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetamide
CID 55390910
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(3-propan-2-ylphenoxy)acetamide
CID 78767919
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 134060267
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
CID 55530189
2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 78767226
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-ethoxyphenoxy)acetamide
CID 36547223
N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-ethoxyphenoxy)acetamide
CID 36547224
2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 16540663
[2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7866741
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 42974894
N-(1,1-dioxothiolan-3-yl)-2-(3-methyl-4-propan-2-ylphenoxy)-N-propylacetamide
CID 78767804

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(4-cyclohexylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-butyl-2-(4-cyclohexylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 40722854) is N-butyl-2-(4-cyclohexylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-butyl-2-(4-cyclohexylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-butyl-2-(4-cyclohexylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is CCCCN(C(=O)COc1ccc(C2CCCCC2)cc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-2-(4-cyclohexylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is SQGMAQLEPMTAHR-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H33NO4S/c1-2-3-14-23(20-13-15-28(25,26)17-20)22(24)16-27-21-11-9-19(10-12-21)18-7-5-4-6-8-18/h9-12,18,20H,2-8,13-17H2,1H3/t20-/m0/s1.
What are the key properties of N-butyl-2-(4-cyclohexylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
N-butyl-2-(4-cyclohexylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 407.58 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(4-cyclohexylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 40722854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).