N-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]oct-7-enyl]-N-methylbenzenesulfonamide

C20H30N2O3S — CID 44631354

IUPACN-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]oct-7-enyl]-N-methylbenzenesulfonamide
SMILESC=CCC(CCCCN(C)S(=O)(=O)c1ccccc1)C1=N[C@H](CC)CO1
InChIInChI=1S/C20H30N2O3S/c1-4-11-17(20-21-18(5-2)16-25-20)12-9-10-15-22(3)26(23,24)19-13-7-6-8-14-19/h4,6-8,13-14,17-18H,1,5,9-12,15-16H2,2-3H3/t17?,18-/m1/s1
InChIKeyXILUOQHQAMNFEY-QRWMCTBCSA-N
MW378.54 g/mol
LogP3.88
Rot. Bonds11

About N-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]oct-7-enyl]-N-methylbenzenesulfonamide

N-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]oct-7-enyl]-N-methylbenzenesulfonamide (PubChem CID 44631354) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is N-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]oct-7-enyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]oct-7-enyl]-N-methylbenzenesulfonamide
PubChem CID44631354
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC NameN-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]oct-7-enyl]-N-methylbenzenesulfonamide
SMILESC=CCC(CCCCN(C)S(=O)(=O)c1ccccc1)C1=N[C@H](CC)CO1
InChIInChI=1S/C20H30N2O3S/c1-4-11-17(20-21-18(5-2)16-25-20)12-9-10-15-22(3)26(23,24)19-13-7-6-8-14-19/h4,6-8,13-14,17-18H,1,5,9-12,15-16H2,2-3H3/t17?,18-/m1/s1
InChIKeyXILUOQHQAMNFEY-QRWMCTBCSA-N
XLogP3.88
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]oct-7-enyl]-N-methylbenzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(1S)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-2,2-dimethylpropyl]-4-methylbenzenesulfonamide
CID 102219254
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
Oetdvpuqzyghra-oemaijdksa-
CID 44631351
Blnvcclsjuhwsm-ldcvwxepsa-
CID 44631357
Bfvbalftfhelgn-duslrrajsa-
CID 44631368
Qeijakcfwjmtem-foifjwkzsa-
CID 44631376
Neknirdpnkgrgz-zymogrsisa-
CID 44631393
Xknyjwrpofiqfg-arlhgkglsa-
CID 44631446
Nfxswninxiejhg-mumrkeexsa-
CID 44631499
N-[(1S,2S)-1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]-4-methylbenzenesulfonamide
CID 130474113
N-[1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]-4-methylbenzenesulfonamide
CID 139579332
N-[(1S,2S)-1-(4-benzyl-4,5-dihydro-1,3-oxazol-2-yl)-2-methylbutyl]-4-methylbenzenesulfonamide
CID 139579333

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]oct-7-enyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]oct-7-enyl]-N-methylbenzenesulfonamide (CID 44631354) is N-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]oct-7-enyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]oct-7-enyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]oct-7-enyl]-N-methylbenzenesulfonamide is C=CCC(CCCCN(C)S(=O)(=O)c1ccccc1)C1=N[C@H](CC)CO1.
What is the InChIKey of N-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]oct-7-enyl]-N-methylbenzenesulfonamide?
The InChIKey is XILUOQHQAMNFEY-QRWMCTBCSA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-4-11-17(20-21-18(5-2)16-25-20)12-9-10-15-22(3)26(23,24)19-13-7-6-8-14-19/h4,6-8,13-14,17-18H,1,5,9-12,15-16H2,2-3H3/t17?,18-/m1/s1.
What are the key properties of N-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]oct-7-enyl]-N-methylbenzenesulfonamide?
N-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]oct-7-enyl]-N-methylbenzenesulfonamide has a molecular weight of 378.54 g/mol, XLogP of 3.88, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]oct-7-enyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 44631354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).