5-[ethylsulfonyl(methyl)amino]-2,3,4-trimethyl-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pentanamide

C18H29F3N2O3S — CID 71040541

IUPAC5-[ethylsulfonyl(methyl)amino]-2,3,4-trimethyl-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pentanamide
SMILESCCS(=O)(=O)N(C)CC(C)C(C)C(C)C(=O)NC1C=CC(C(F)(F)F)=CC1
InChIInChI=1S/C18H29F3N2O3S/c1-6-27(25,26)23(5)11-12(2)13(3)14(4)17(24)22-16-9-7-15(8-10-16)18(19,20)21/h7-9,12-14,16H,6,10-11H2,1-5H3,(H,22,24)
InChIKeyYZLHEEZKDIVCQM-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.11
Rot. Bonds8

About 5-[ethylsulfonyl(methyl)amino]-2,3,4-trimethyl-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pentanamide

5-[ethylsulfonyl(methyl)amino]-2,3,4-trimethyl-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pentanamide (PubChem CID 71040541) has the molecular formula C18H29F3N2O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 5-[ethylsulfonyl(methyl)amino]-2,3,4-trimethyl-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pentanamide.

Molecular Properties

Compound Name5-[ethylsulfonyl(methyl)amino]-2,3,4-trimethyl-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pentanamide
PubChem CID71040541
Molecular FormulaC18H29F3N2O3S
Molecular Weight410.50 g/mol
Exact Mass410.19
IUPAC Name5-[ethylsulfonyl(methyl)amino]-2,3,4-trimethyl-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pentanamide
SMILESCCS(=O)(=O)N(C)CC(C)C(C)C(C)C(=O)NC1C=CC(C(F)(F)F)=CC1
InChIInChI=1S/C18H29F3N2O3S/c1-6-27(25,26)23(5)11-12(2)13(3)14(4)17(24)22-16-9-7-15(8-10-16)18(19,20)21/h7-9,12-14,16H,6,10-11H2,1-5H3,(H,22,24)
InChIKeyYZLHEEZKDIVCQM-UHFFFAOYSA-N
XLogP3.11
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(propan-2-ylsulfonylamino)-N-[(1R)-2,4,6-trifluorocyclohexa-2,4-dien-1-yl]pentanamide
CID 70974370
N-(2-fluorocyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfinylamino)pentanamide
CID 70974371
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
N-[(4E)-2-methyl-5-(trifluoromethyl)hepta-4,6-dienyl]-5-(propan-2-ylsulfinylamino)pentanamide
CID 89074094
5-(propan-2-ylsulfonylamino)-N-[(3E,5Z)-7-(trifluoromethyl)octa-3,5,7-trien-4-yl]pentanamide
CID 89214862
(2S,5Z,6E)-3-(acetamidomethyl)-5,6-bis(prop-2-enylidene)-2-(trifluoromethyl)cyclohex-3-ene-1-sulfinate
CID 129306792
1-[1-[4-Methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-5-(trifluoromethyl)cyclohexa-2,4-diene-1-sulfonamide
CID 142688986
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-[ethylsulfonyl(methyl)amino]-2,3,4-trimethyl-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pentanamide?
The IUPAC name of 5-[ethylsulfonyl(methyl)amino]-2,3,4-trimethyl-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pentanamide (CID 71040541) is 5-[ethylsulfonyl(methyl)amino]-2,3,4-trimethyl-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pentanamide.
What is the SMILES notation for 5-[ethylsulfonyl(methyl)amino]-2,3,4-trimethyl-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pentanamide?
The canonical SMILES for 5-[ethylsulfonyl(methyl)amino]-2,3,4-trimethyl-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pentanamide is CCS(=O)(=O)N(C)CC(C)C(C)C(C)C(=O)NC1C=CC(C(F)(F)F)=CC1.
What is the InChIKey of 5-[ethylsulfonyl(methyl)amino]-2,3,4-trimethyl-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pentanamide?
The InChIKey is YZLHEEZKDIVCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3N2O3S/c1-6-27(25,26)23(5)11-12(2)13(3)14(4)17(24)22-16-9-7-15(8-10-16)18(19,20)21/h7-9,12-14,16H,6,10-11H2,1-5H3,(H,22,24).
What are the key properties of 5-[ethylsulfonyl(methyl)amino]-2,3,4-trimethyl-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pentanamide?
5-[ethylsulfonyl(methyl)amino]-2,3,4-trimethyl-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pentanamide has a molecular weight of 410.50 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethylsulfonyl(methyl)amino]-2,3,4-trimethyl-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pentanamide is sourced from PubChem (CID 71040541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).