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

C14H23FN2O2S — CID 70974371

IUPACN-(2-fluorocyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide
SMILESCC(C)S(=O)NCCCCC(=O)NC1CC=CC=C1F
InChIInChI=1S/C14H23FN2O2S/c1-11(2)20(19)16-10-6-5-9-14(18)17-13-8-4-3-7-12(13)15/h3-4,7,11,13,16H,5-6,8-10H2,1-2H3,(H,17,18)
InChIKeyYMGMZKLBOKPLAG-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.12
Rot. Bonds8

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

N-(2-fluorocyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide (PubChem CID 70974371) has the molecular formula C14H23FN2O2S and a molecular weight of 302.42 g/mol. Its IUPAC name is N-(2-fluorocyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide.

Molecular Properties

Compound NameN-(2-fluorocyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide
PubChem CID70974371
Molecular FormulaC14H23FN2O2S
Molecular Weight302.42 g/mol
Exact Mass302.15
IUPAC NameN-(2-fluorocyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide
SMILESCC(C)S(=O)NCCCCC(=O)NC1CC=CC=C1F
InChIInChI=1S/C14H23FN2O2S/c1-11(2)20(19)16-10-6-5-9-14(18)17-13-8-4-3-7-12(13)15/h3-4,7,11,13,16H,5-6,8-10H2,1-2H3,(H,17,18)
InChIKeyYMGMZKLBOKPLAG-UHFFFAOYSA-N
XLogP2.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(tert-butylsulfinylamino)-N-(5-fluorocyclohexa-1,3-dien-1-yl)pentanamide
CID 70892486
5-(propan-2-ylsulfonylamino)-N-[(1R)-2,4,6-trifluorocyclohexa-2,4-dien-1-yl]pentanamide
CID 70974370
N-[(1R)-3,4-difluorocyclohex-2-en-1-yl]-5-(propan-2-ylsulfonylamino)pentanamide
CID 71040358
5-(propan-2-ylsulfinylamino)-N-(4,5,6-trifluorocyclohexa-1,5-dien-1-yl)pentanamide
CID 71040361
N-(2-fluorocyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 71040487
5-[ethylsulfonyl(methyl)amino]-2,3,4-trimethyl-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pentanamide
CID 71040541
N-[(4E)-2-methyl-5-(trifluoromethyl)hepta-4,6-dienyl]-5-(propan-2-ylsulfinylamino)pentanamide
CID 89074094
N-[(2E,4Z)-2,6-difluorohexa-2,4-dienyl]-5-(propan-2-ylsulfonylamino)pentanamide
CID 89214868
N-[(2E,4Z)-3-fluorohepta-2,4,6-trienyl]-5-(propan-2-ylsulfonylamino)pentanamide
CID 89214999
N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 70892599
N-(4-methoxycyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide
CID 70974411
(4R)-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide
CID 71040359

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorocyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide?
The IUPAC name of N-(2-fluorocyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide (CID 70974371) is N-(2-fluorocyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide.
What is the SMILES notation for N-(2-fluorocyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide?
The canonical SMILES for N-(2-fluorocyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide is CC(C)S(=O)NCCCCC(=O)NC1CC=CC=C1F.
What is the InChIKey of N-(2-fluorocyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide?
The InChIKey is YMGMZKLBOKPLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2O2S/c1-11(2)20(19)16-10-6-5-9-14(18)17-13-8-4-3-7-12(13)15/h3-4,7,11,13,16H,5-6,8-10H2,1-2H3,(H,17,18).
What are the key properties of N-(2-fluorocyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide?
N-(2-fluorocyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide has a molecular weight of 302.42 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorocyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide is sourced from PubChem (CID 70974371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).