N-[(3S)-3-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]hex-5-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide

C21H30N2O3S — CID 134881198

IUPACN-[(3S)-3-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]hex-5-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CC[C@@H](CCN(CC=C)S(=O)(=O)c1ccc(C)cc1)C1=N[C@H](CC)CO1
InChIInChI=1S/C21H30N2O3S/c1-5-8-18(21-22-19(7-3)16-26-21)13-15-23(14-6-2)27(24,25)20-11-9-17(4)10-12-20/h5-6,9-12,18-19H,1-2,7-8,13-16H2,3-4H3/t18-,19+/m0/s1
InChIKeyJVPGLGNLMXKHAV-RBUKOAKNSA-N
MW390.55 g/mol
LogP3.96
Rot. Bonds11

About N-[(3S)-3-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]hex-5-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide

N-[(3S)-3-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]hex-5-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide (PubChem CID 134881198) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is N-[(3S)-3-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]hex-5-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-3-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]hex-5-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
PubChem CID134881198
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC NameN-[(3S)-3-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]hex-5-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CC[C@@H](CCN(CC=C)S(=O)(=O)c1ccc(C)cc1)C1=N[C@H](CC)CO1
InChIInChI=1S/C21H30N2O3S/c1-5-8-18(21-22-19(7-3)16-26-21)13-15-23(14-6-2)27(24,25)20-11-9-17(4)10-12-20/h5-6,9-12,18-19H,1-2,7-8,13-16H2,3-4H3/t18-,19+/m0/s1
InChIKeyJVPGLGNLMXKHAV-RBUKOAKNSA-N
XLogP3.96
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Oxolan-3-YL)methyl]-N,4-dipropylbenzene-1-sulfonamide
CID 91905690
4-Ethyl-N-[(oxolan-3-YL)methyl]-N-propylbenzene-1-sulfonamide
CID 91905703
(3S)-4-(4-methylphenyl)sulfonyl-3-propan-2-ylmorpholine
CID 101864827
(NZ)-N-[cyclopentyl(morpholin-4-yl)methylidene]-4-methylbenzenesulfonamide
CID 13809698
N-[(3S)-4-ethenyl-2-methyl-4-prop-2-enoxyhex-5-en-3-yl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 15469696
N-[(1S)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]-4-methylbenzenesulfonamide
CID 102219254
N-[3,3-bis[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]butyl]-4-methylbenzenesulfonamide
CID 134839831
(NE)-4-methyl-N-(2-morpholin-4-ylcyclohexylidene)benzenesulfonamide
CID 135016982
4-Ethyl-3-(4-methylphenyl)sulfonyl-2-propan-2-yl-1,3-oxazolidine
CID 135032684
3-Methoxy-1-(4-methylphenyl)sulfonyl-2-propan-2-yl-2,5-dihydropyrrole
CID 135038496
2-(Ethoxymethyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 135054311
N,4-dimethyl-N-[(3S)-oxan-3-yl]benzenesulfonamide
CID 155936750

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]hex-5-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-[(3S)-3-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]hex-5-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide (CID 134881198) is N-[(3S)-3-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]hex-5-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-[(3S)-3-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]hex-5-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-[(3S)-3-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]hex-5-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide is C=CC[C@@H](CCN(CC=C)S(=O)(=O)c1ccc(C)cc1)C1=N[C@H](CC)CO1.
What is the InChIKey of N-[(3S)-3-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]hex-5-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
The InChIKey is JVPGLGNLMXKHAV-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H30N2O3S/c1-5-8-18(21-22-19(7-3)16-26-21)13-15-23(14-6-2)27(24,25)20-11-9-17(4)10-12-20/h5-6,9-12,18-19H,1-2,7-8,13-16H2,3-4H3/t18-,19+/m0/s1.
What are the key properties of N-[(3S)-3-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]hex-5-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide?
N-[(3S)-3-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]hex-5-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 390.55 g/mol, XLogP of 3.96, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]hex-5-enyl]-4-methyl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 134881198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).