2-(1,1-dioxothiolan-3-yl)-2-phenyl-N-propylbutan-1-amine

C17H27NO2S — CID 62724880

IUPAC2-(1,1-dioxothiolan-3-yl)-2-phenyl-N-propylbutan-1-amine
SMILESCCCNCC(CC)(c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H27NO2S/c1-3-11-18-14-17(4-2,15-8-6-5-7-9-15)16-10-12-21(19,20)13-16/h5-9,16,18H,3-4,10-14H2,1-2H3
InChIKeyNJCCWPLZJUEVKT-UHFFFAOYSA-N
MW309.48 g/mol
LogP2.77
Rot. Bonds7

About 2-(1,1-dioxothiolan-3-yl)-2-phenyl-N-propylbutan-1-amine

2-(1,1-dioxothiolan-3-yl)-2-phenyl-N-propylbutan-1-amine (PubChem CID 62724880) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-2-phenyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-2-phenyl-N-propylbutan-1-amine
PubChem CID62724880
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Name2-(1,1-dioxothiolan-3-yl)-2-phenyl-N-propylbutan-1-amine
SMILESCCCNCC(CC)(c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H27NO2S/c1-3-11-18-14-17(4-2,15-8-6-5-7-9-15)16-10-12-21(19,20)13-16/h5-9,16,18H,3-4,10-14H2,1-2H3
InChIKeyNJCCWPLZJUEVKT-UHFFFAOYSA-N
XLogP2.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylphenyl)-N-(3-methylsulfonylpropyl)cyclopentan-1-amine
CID 72014632
Propane-2-sulfonic acid [2-(4-tert-butyl-phenyl)-propyl]-amide
CID 9817709
Propane-2-sulfonic acid [2-(4-tert-butyl-phenyl)-butyl]-amide
CID 10519128
N-(2-(benzhydrylsulfinyl)ethyl)butan-1-amine
CID 76325539
N-benzyltetrahydrothiophen-3-amine 1,1-dioxide
CID 2896541
N-octyl-2-(2-phenylethylamino)ethanesulfonamide
CID 45479968
N-{[1-(2,6-difluorophenyl)cyclopentyl]methyl}-2-(ethanesulfonyl)acetamide
CID 53560752
3-(Phenethylamino)tetrahydrothiophene 1,1-dioxide
CID 415163
3-(Benzylamino)-1lambda6-thiolane-1,1-dione hydrochloride
CID 24251361
Propane-2-sulfonic acid [2-(4-tert-butyl-phenyl)-pentyl]-amide
CID 10829935
N-butyl-2-(2-phenylethylamino)ethanesulfonamide
CID 44602032
N-[(4-tert-butylphenyl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine
CID 51086178

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-phenyl-N-propylbutan-1-amine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-phenyl-N-propylbutan-1-amine (CID 62724880) is 2-(1,1-dioxothiolan-3-yl)-2-phenyl-N-propylbutan-1-amine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-2-phenyl-N-propylbutan-1-amine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-2-phenyl-N-propylbutan-1-amine is CCCNCC(CC)(c1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-2-phenyl-N-propylbutan-1-amine?
The InChIKey is NJCCWPLZJUEVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-3-11-18-14-17(4-2,15-8-6-5-7-9-15)16-10-12-21(19,20)13-16/h5-9,16,18H,3-4,10-14H2,1-2H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-2-phenyl-N-propylbutan-1-amine?
2-(1,1-dioxothiolan-3-yl)-2-phenyl-N-propylbutan-1-amine has a molecular weight of 309.48 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-2-phenyl-N-propylbutan-1-amine is sourced from PubChem (CID 62724880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).