N-(4-methoxycyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide

C15H26N2O3S — CID 70974411

IUPACN-(4-methoxycyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide
SMILESCOC1=CCC(NC(=O)CCCCNS(=O)C(C)C)C=C1
InChIInChI=1S/C15H26N2O3S/c1-12(2)21(19)16-11-5-4-6-15(18)17-13-7-9-14(20-3)10-8-13/h7,9-10,12-13,16H,4-6,8,11H2,1-3H3,(H,17,18)
InChIKeyDIZWAECWAVKOCV-UHFFFAOYSA-N
MW314.45 g/mol
LogP1.79
Rot. Bonds9

About N-(4-methoxycyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide

N-(4-methoxycyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide (PubChem CID 70974411) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is N-(4-methoxycyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide.

Molecular Properties

Compound NameN-(4-methoxycyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide
PubChem CID70974411
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC NameN-(4-methoxycyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide
SMILESCOC1=CCC(NC(=O)CCCCNS(=O)C(C)C)C=C1
InChIInChI=1S/C15H26N2O3S/c1-12(2)21(19)16-11-5-4-6-15(18)17-13-7-9-14(20-3)10-8-13/h7,9-10,12-13,16H,4-6,8,11H2,1-3H3,(H,17,18)
InChIKeyDIZWAECWAVKOCV-UHFFFAOYSA-N
XLogP1.79
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 51.79
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-(4-methoxycyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide?
The IUPAC name of N-(4-methoxycyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide (CID 70974411) is N-(4-methoxycyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide.
What is the SMILES notation for N-(4-methoxycyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide?
The canonical SMILES for N-(4-methoxycyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide is COC1=CCC(NC(=O)CCCCNS(=O)C(C)C)C=C1.
What is the InChIKey of N-(4-methoxycyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide?
The InChIKey is DIZWAECWAVKOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-12(2)21(19)16-11-5-4-6-15(18)17-13-7-9-14(20-3)10-8-13/h7,9-10,12-13,16H,4-6,8,11H2,1-3H3,(H,17,18).
What are the key properties of N-(4-methoxycyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide?
N-(4-methoxycyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide has a molecular weight of 314.45 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxycyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide is sourced from PubChem (CID 70974411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).