N-[4-[5-(tert-butylsulfonylamino)pentanoylamino]cyclohexa-2,4-dien-1-yl]cyclohexanecarboxamide

C22H37N3O4S — CID 71040593

IUPACN-[4-[5-(tert-butylsulfonylamino)pentanoylamino]cyclohexa-2,4-dien-1-yl]cyclohexanecarboxamide
SMILESCC(C)(C)S(=O)(=O)NCCCCC(=O)NC1=CCC(NC(=O)C2CCCCC2)C=C1
InChIInChI=1S/C22H37N3O4S/c1-22(2,3)30(28,29)23-16-8-7-11-20(26)24-18-12-14-19(15-13-18)25-21(27)17-9-5-4-6-10-17/h12-14,17,19,23H,4-11,15-16H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyFYPQZWWMMVOTQP-UHFFFAOYSA-N
MW439.62 g/mol
LogP2.90
Rot. Bonds9

About N-[4-[5-(tert-butylsulfonylamino)pentanoylamino]cyclohexa-2,4-dien-1-yl]cyclohexanecarboxamide

N-[4-[5-(tert-butylsulfonylamino)pentanoylamino]cyclohexa-2,4-dien-1-yl]cyclohexanecarboxamide (PubChem CID 71040593) has the molecular formula C22H37N3O4S and a molecular weight of 439.62 g/mol. Its IUPAC name is N-[4-[5-(tert-butylsulfonylamino)pentanoylamino]cyclohexa-2,4-dien-1-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-[5-(tert-butylsulfonylamino)pentanoylamino]cyclohexa-2,4-dien-1-yl]cyclohexanecarboxamide
PubChem CID71040593
Molecular FormulaC22H37N3O4S
Molecular Weight439.62 g/mol
Exact Mass439.25
IUPAC NameN-[4-[5-(tert-butylsulfonylamino)pentanoylamino]cyclohexa-2,4-dien-1-yl]cyclohexanecarboxamide
SMILESCC(C)(C)S(=O)(=O)NCCCCC(=O)NC1=CCC(NC(=O)C2CCCCC2)C=C1
InChIInChI=1S/C22H37N3O4S/c1-22(2,3)30(28,29)23-16-8-7-11-20(26)24-18-12-14-19(15-13-18)25-21(27)17-9-5-4-6-10-17/h12-14,17,19,23H,4-11,15-16H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyFYPQZWWMMVOTQP-UHFFFAOYSA-N
XLogP2.90
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.62
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(5,6-dichloro-1,2-dihydropyridin-3-yl)sulfonylamino]-N-[(1R)-1-(4-fluorocyclohepta-1,3,6-trien-1-yl)ethyl]cyclohexane-1-carboxamide
CID 144195301
N-[1-(aminomethyl)-4-piperidin-1-ylcyclohexa-2,4-dien-1-yl]sulfonylheptanamide
CID 70001051
4-(tert-butylsulfinylamino)-N-(4-ethylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide
CID 70974416
N-(2,3,7,7a-tetrahydro-1H-inden-5-yl)-4-(2-methylbutan-2-ylsulfinylamino)cyclohexane-1-carboxamide
CID 71040349
4-(tert-butylsulfonylamino)-N-(4-ethylcyclohexa-2,4-dien-1-yl)cyclohex-2-ene-1-carboxamide
CID 71040554
1-[(3Z)-5-[[4-(propan-2-ylsulfonylamino)cyclohexanecarbonyl]amino]hepta-1,3-dien-2-yl]pyrrolidine-2-carboxamide
CID 89073901
4-(tert-butylsulfanylamino)-N-[(2Z,4E)-4-(cyclohexanecarbonylamino)octa-2,4-dienyl]cyclohexane-1-carboxamide
CID 89154090
4-[[(E)-5-(tert-butylsulfinylamino)-2-ethenylhex-4-enoyl]amino]-3,5-dimethyl-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide
CID 89214944
(2E,3Z)-5-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)-2-ethylidenehexa-3,5-dienamide
CID 89256548
N-(4-tert-butylcyclohexyl)-3-[(1R)-1-sulfamoylcyclohexa-2,4-dien-1-yl]propanamide
CID 141028050
N-[3-[3-(3-aminopropylamino)propylamino]propyl]-6-[[5-(dimethylamino)-8,8a-dihydronaphthalen-1-yl]sulfonylamino]hexanamide
CID 141938040
N-cyclohexyl-3-[(1R)-1-sulfamoylcyclohexa-2,4-dien-1-yl]propanamide
CID 142653098

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(tert-butylsulfonylamino)pentanoylamino]cyclohexa-2,4-dien-1-yl]cyclohexanecarboxamide?
The IUPAC name of N-[4-[5-(tert-butylsulfonylamino)pentanoylamino]cyclohexa-2,4-dien-1-yl]cyclohexanecarboxamide (CID 71040593) is N-[4-[5-(tert-butylsulfonylamino)pentanoylamino]cyclohexa-2,4-dien-1-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-[5-(tert-butylsulfonylamino)pentanoylamino]cyclohexa-2,4-dien-1-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-[5-(tert-butylsulfonylamino)pentanoylamino]cyclohexa-2,4-dien-1-yl]cyclohexanecarboxamide is CC(C)(C)S(=O)(=O)NCCCCC(=O)NC1=CCC(NC(=O)C2CCCCC2)C=C1.
What is the InChIKey of N-[4-[5-(tert-butylsulfonylamino)pentanoylamino]cyclohexa-2,4-dien-1-yl]cyclohexanecarboxamide?
The InChIKey is FYPQZWWMMVOTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O4S/c1-22(2,3)30(28,29)23-16-8-7-11-20(26)24-18-12-14-19(15-13-18)25-21(27)17-9-5-4-6-10-17/h12-14,17,19,23H,4-11,15-16H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N-[4-[5-(tert-butylsulfonylamino)pentanoylamino]cyclohexa-2,4-dien-1-yl]cyclohexanecarboxamide?
N-[4-[5-(tert-butylsulfonylamino)pentanoylamino]cyclohexa-2,4-dien-1-yl]cyclohexanecarboxamide has a molecular weight of 439.62 g/mol, XLogP of 2.90, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(tert-butylsulfonylamino)pentanoylamino]cyclohexa-2,4-dien-1-yl]cyclohexanecarboxamide is sourced from PubChem (CID 71040593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).