N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide

C18H32N2O3S — CID 70892599

IUPACN-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide
SMILESCC(C)S(=O)(=O)NCCCCC(=O)NC1C=CC(C(C)(C)C)=CC1
InChIInChI=1S/C18H32N2O3S/c1-14(2)24(22,23)19-13-7-6-8-17(21)20-16-11-9-15(10-12-16)18(3,4)5/h9-11,14,16,19H,6-8,12-13H2,1-5H3,(H,20,21)
InChIKeyKDLWHAZODYVTAV-UHFFFAOYSA-N
MW356.53 g/mol
LogP2.90
Rot. Bonds8

About N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide

N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide (PubChem CID 70892599) has the molecular formula C18H32N2O3S and a molecular weight of 356.53 g/mol. Its IUPAC name is N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide.

Molecular Properties

Compound NameN-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide
PubChem CID70892599
Molecular FormulaC18H32N2O3S
Molecular Weight356.53 g/mol
Exact Mass356.21
IUPAC NameN-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide
SMILESCC(C)S(=O)(=O)NCCCCC(=O)NC1C=CC(C(C)(C)C)=CC1
InChIInChI=1S/C18H32N2O3S/c1-14(2)24(22,23)19-13-7-6-8-17(21)20-16-11-9-15(10-12-16)18(3,4)5/h9-11,14,16,19H,6-8,12-13H2,1-5H3,(H,20,21)
InChIKeyKDLWHAZODYVTAV-UHFFFAOYSA-N
XLogP2.90
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.53
LogP ≤ 52.90
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

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
5-[ethylsulfonyl(methyl)amino]-2,3,4-trimethyl-N-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pentanamide
CID 71040541
N-[(Z)-1-[(5S)-3,5-dimethylpiperidin-1-yl]hept-2-en-4-yl]-5-(propan-2-ylsulfinylamino)pentanamide
CID 70892482
(4R)-N-propan-2-yl-4-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide
CID 71040359
N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-5-(tert-butylsulfonylamino)pentanamide
CID 71040419
5-(tert-butylsulfinylamino)-N-(4-propylcyclohexa-2,4-dien-1-yl)pentanamide
CID 71040421
N-(4-ethylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 71040485
4-[5-(tert-butylsulfonylamino)pentanoylamino]-4-methyl-N,N-di(propan-2-yl)cyclohexa-1,5-diene-1-carboxamide
CID 71040531
3-Methyl-3-[5-(propan-2-ylsulfonylamino)pentanoylamino]cyclohexa-1,5-diene-1-carboxamide
CID 71040543

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide?
The IUPAC name of N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide (CID 70892599) is N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide.
What is the SMILES notation for N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide?
The canonical SMILES for N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide is CC(C)S(=O)(=O)NCCCCC(=O)NC1C=CC(C(C)(C)C)=CC1.
What is the InChIKey of N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide?
The InChIKey is KDLWHAZODYVTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O3S/c1-14(2)24(22,23)19-13-7-6-8-17(21)20-16-11-9-15(10-12-16)18(3,4)5/h9-11,14,16,19H,6-8,12-13H2,1-5H3,(H,20,21).
What are the key properties of N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide?
N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide has a molecular weight of 356.53 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-5-(propan-2-ylsulfonylamino)pentanamide is sourced from PubChem (CID 70892599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).