N-(3-ethenyl-4-methylsulfanylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide

C17H28N2O2S2 — CID 89073937

IUPACN-(3-ethenyl-4-methylsulfanylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide
SMILESC=CC1=CC(NC(=O)CCCCNS(=O)C(C)C)CC=C1SC
InChIInChI=1S/C17H28N2O2S2/c1-5-14-12-15(9-10-16(14)22-4)19-17(20)8-6-7-11-18-23(21)13(2)3/h5,10,12-13,15,18H,1,6-9,11H2,2-4H3,(H,19,20)
InChIKeyPPTXGYCORLLKAZ-UHFFFAOYSA-N
MW356.56 g/mol
LogP3.07
Rot. Bonds10

About N-(3-ethenyl-4-methylsulfanylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide

N-(3-ethenyl-4-methylsulfanylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide (PubChem CID 89073937) has the molecular formula C17H28N2O2S2 and a molecular weight of 356.56 g/mol. Its IUPAC name is N-(3-ethenyl-4-methylsulfanylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide.

Molecular Properties

Compound NameN-(3-ethenyl-4-methylsulfanylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide
PubChem CID89073937
Molecular FormulaC17H28N2O2S2
Molecular Weight356.56 g/mol
Exact Mass356.16
IUPAC NameN-(3-ethenyl-4-methylsulfanylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide
SMILESC=CC1=CC(NC(=O)CCCCNS(=O)C(C)C)CC=C1SC
InChIInChI=1S/C17H28N2O2S2/c1-5-14-12-15(9-10-16(14)22-4)19-17(20)8-6-7-11-18-23(21)13(2)3/h5,10,12-13,15,18H,1,6-9,11H2,2-4H3,(H,19,20)
InChIKeyPPTXGYCORLLKAZ-UHFFFAOYSA-N
XLogP3.07
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.56
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethenyl-4-methylsulfanylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide?
The IUPAC name of N-(3-ethenyl-4-methylsulfanylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide (CID 89073937) is N-(3-ethenyl-4-methylsulfanylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide.
What is the SMILES notation for N-(3-ethenyl-4-methylsulfanylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide?
The canonical SMILES for N-(3-ethenyl-4-methylsulfanylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide is C=CC1=CC(NC(=O)CCCCNS(=O)C(C)C)CC=C1SC.
What is the InChIKey of N-(3-ethenyl-4-methylsulfanylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide?
The InChIKey is PPTXGYCORLLKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2S2/c1-5-14-12-15(9-10-16(14)22-4)19-17(20)8-6-7-11-18-23(21)13(2)3/h5,10,12-13,15,18H,1,6-9,11H2,2-4H3,(H,19,20).
What are the key properties of N-(3-ethenyl-4-methylsulfanylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide?
N-(3-ethenyl-4-methylsulfanylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide has a molecular weight of 356.56 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethenyl-4-methylsulfanylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide is sourced from PubChem (CID 89073937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).