5-(propan-2-ylsulfonylamino)-N-[(1R)-2,4,6-trifluorocyclohexa-2,4-dien-1-yl]pentanamide

C14H21F3N2O3S — CID 70974370

IUPAC5-(propan-2-ylsulfonylamino)-N-[(1R)-2,4,6-trifluorocyclohexa-2,4-dien-1-yl]pentanamide
SMILESCC(C)S(=O)(=O)NCCCCC(=O)N[C@H]1C(F)=CC(F)=CC1F
InChIInChI=1S/C14H21F3N2O3S/c1-9(2)23(21,22)18-6-4-3-5-13(20)19-14-11(16)7-10(15)8-12(14)17/h7-9,11,14,18H,3-6H2,1-2H3,(H,19,20)/t11?,14-/m1/s1
InChIKeyOKBYSVLOEBHPQX-SBXXRYSUSA-N
MW354.39 g/mol
LogP2.03
Rot. Bonds8

About 5-(propan-2-ylsulfonylamino)-N-[(1R)-2,4,6-trifluorocyclohexa-2,4-dien-1-yl]pentanamide

5-(propan-2-ylsulfonylamino)-N-[(1R)-2,4,6-trifluorocyclohexa-2,4-dien-1-yl]pentanamide (PubChem CID 70974370) has the molecular formula C14H21F3N2O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is 5-(propan-2-ylsulfonylamino)-N-[(1R)-2,4,6-trifluorocyclohexa-2,4-dien-1-yl]pentanamide.

Molecular Properties

Compound Name5-(propan-2-ylsulfonylamino)-N-[(1R)-2,4,6-trifluorocyclohexa-2,4-dien-1-yl]pentanamide
PubChem CID70974370
Molecular FormulaC14H21F3N2O3S
Molecular Weight354.39 g/mol
Exact Mass354.12
IUPAC Name5-(propan-2-ylsulfonylamino)-N-[(1R)-2,4,6-trifluorocyclohexa-2,4-dien-1-yl]pentanamide
SMILESCC(C)S(=O)(=O)NCCCCC(=O)N[C@H]1C(F)=CC(F)=CC1F
InChIInChI=1S/C14H21F3N2O3S/c1-9(2)23(21,22)18-6-4-3-5-13(20)19-14-11(16)7-10(15)8-12(14)17/h7-9,11,14,18H,3-6H2,1-2H3,(H,19,20)/t11?,14-/m1/s1
InChIKeyOKBYSVLOEBHPQX-SBXXRYSUSA-N
XLogP2.03
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.03
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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Related Compounds

N-(2-fluorocyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide
CID 70974371
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
4-(propan-2-ylsulfonylamino)-N-[(1R)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide
CID 71040482
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-[(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
(4R)-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide
CID 71040359
N-(4-ethylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 71040485
N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 71040545

Frequently Asked Questions

What is the IUPAC name of 5-(propan-2-ylsulfonylamino)-N-[(1R)-2,4,6-trifluorocyclohexa-2,4-dien-1-yl]pentanamide?
The IUPAC name of 5-(propan-2-ylsulfonylamino)-N-[(1R)-2,4,6-trifluorocyclohexa-2,4-dien-1-yl]pentanamide (CID 70974370) is 5-(propan-2-ylsulfonylamino)-N-[(1R)-2,4,6-trifluorocyclohexa-2,4-dien-1-yl]pentanamide.
What is the SMILES notation for 5-(propan-2-ylsulfonylamino)-N-[(1R)-2,4,6-trifluorocyclohexa-2,4-dien-1-yl]pentanamide?
The canonical SMILES for 5-(propan-2-ylsulfonylamino)-N-[(1R)-2,4,6-trifluorocyclohexa-2,4-dien-1-yl]pentanamide is CC(C)S(=O)(=O)NCCCCC(=O)N[C@H]1C(F)=CC(F)=CC1F.
What is the InChIKey of 5-(propan-2-ylsulfonylamino)-N-[(1R)-2,4,6-trifluorocyclohexa-2,4-dien-1-yl]pentanamide?
The InChIKey is OKBYSVLOEBHPQX-SBXXRYSUSA-N. The full InChI is InChI=1S/C14H21F3N2O3S/c1-9(2)23(21,22)18-6-4-3-5-13(20)19-14-11(16)7-10(15)8-12(14)17/h7-9,11,14,18H,3-6H2,1-2H3,(H,19,20)/t11?,14-/m1/s1.
What are the key properties of 5-(propan-2-ylsulfonylamino)-N-[(1R)-2,4,6-trifluorocyclohexa-2,4-dien-1-yl]pentanamide?
5-(propan-2-ylsulfonylamino)-N-[(1R)-2,4,6-trifluorocyclohexa-2,4-dien-1-yl]pentanamide has a molecular weight of 354.39 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propan-2-ylsulfonylamino)-N-[(1R)-2,4,6-trifluorocyclohexa-2,4-dien-1-yl]pentanamide is sourced from PubChem (CID 70974370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).