4-(tert-butylsulfonylamino)-N-[(3Z,5E)-5-(4-methylcyclohexen-1-yl)hepta-1,3,5-trien-2-yl]cyclohexa-1,5-diene-1-carboxamide

C25H36N2O3S — CID 89154008

IUPAC4-(tert-butylsulfonylamino)-N-[(3Z,5E)-5-(4-methylcyclohexen-1-yl)hepta-1,3,5-trien-2-yl]cyclohexa-1,5-diene-1-carboxamide
SMILESC=C(/C=C\C(=C/C)C1=CCC(C)CC1)NC(=O)C1=CCC(NS(=O)(=O)C(C)(C)C)C=C1
InChIInChI=1S/C25H36N2O3S/c1-7-20(21-11-8-18(2)9-12-21)13-10-19(3)26-24(28)22-14-16-23(17-15-22)27-31(29,30)25(4,5)6/h7,10-11,13-16,18,23,27H,3,8-9,12,17H2,1-2,4-6H3,(H,26,28)/b13-10-,20-7+
InChIKeyOQTQVKYDXYRSSN-MRWWPHTJSA-N
MW444.64 g/mol
LogP4.84
Rot. Bonds7

About 4-(tert-butylsulfonylamino)-N-[(3Z,5E)-5-(4-methylcyclohexen-1-yl)hepta-1,3,5-trien-2-yl]cyclohexa-1,5-diene-1-carboxamide

4-(tert-butylsulfonylamino)-N-[(3Z,5E)-5-(4-methylcyclohexen-1-yl)hepta-1,3,5-trien-2-yl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 89154008) has the molecular formula C25H36N2O3S and a molecular weight of 444.64 g/mol. Its IUPAC name is 4-(tert-butylsulfonylamino)-N-[(3Z,5E)-5-(4-methylcyclohexen-1-yl)hepta-1,3,5-trien-2-yl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name4-(tert-butylsulfonylamino)-N-[(3Z,5E)-5-(4-methylcyclohexen-1-yl)hepta-1,3,5-trien-2-yl]cyclohexa-1,5-diene-1-carboxamide
PubChem CID89154008
Molecular FormulaC25H36N2O3S
Molecular Weight444.64 g/mol
Exact Mass444.24
IUPAC Name4-(tert-butylsulfonylamino)-N-[(3Z,5E)-5-(4-methylcyclohexen-1-yl)hepta-1,3,5-trien-2-yl]cyclohexa-1,5-diene-1-carboxamide
SMILESC=C(/C=C\C(=C/C)C1=CCC(C)CC1)NC(=O)C1=CCC(NS(=O)(=O)C(C)(C)C)C=C1
InChIInChI=1S/C25H36N2O3S/c1-7-20(21-11-8-18(2)9-12-21)13-10-19(3)26-24(28)22-14-16-23(17-15-22)27-31(29,30)25(4,5)6/h7,10-11,13-16,18,23,27H,3,8-9,12,17H2,1-2,4-6H3,(H,26,28)/b13-10-,20-7+
InChIKeyOQTQVKYDXYRSSN-MRWWPHTJSA-N
XLogP4.84
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.64
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-carboxamide
CID 70892680
N-(1,7-dimethyl-2,3,3a,4-tetrahydro-1H-inden-5-yl)-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide
CID 71040423
4-(tert-butylsulfonylamino)-N-[(3Z)-3-[(2Z)-2-ethylidene-3,4-dimethylcyclopentylidene]prop-1-en-2-yl]cyclohexa-1,5-diene-1-carboxamide
CID 89073846
(E)-5-(tert-butylsulfinylamino)-2-ethenyl-N-(1,2,3-trimethyl-2,3,3a,4-tetrahydro-1H-inden-5-yl)hex-2-enamide
CID 89153848
(E)-2-[(Z)-3-(tert-butylsulfonylamino)prop-1-enyl]-N-[(3E,5Z,8Z,9Z)-10-methyl-8-prop-2-enylidenedodeca-1,3,5,9-tetraen-4-yl]pent-2-enamide
CID 89214772
N-(3-but-3-enyl-2-methyl-2,3,4,5-tetrahydro-1H-inden-1-yl)-4-(tert-butylsulfinylamino)cyclohexa-1,3-diene-1-carboxamide
CID 89214941
(2E,4E)-N-[(1R)-4-(2,3-dimethylcyclohexyl)cyclohexa-2,4-dien-1-yl]-2-methyl-5-(propan-2-ylsulfonylamino)hepta-2,4,6-trienamide
CID 89215024
(2E,3Z)-N-[(2Z,4Z)-4-butan-2-ylhepta-2,4,6-trienyl]-5-(tert-butylsulfonylamino)-2-ethylidenehexa-3,5-dienamide
CID 89215106
4-(tert-butylsulfonylamino)-N-[(2Z)-2-[(2Z)-4-methyl-2-prop-2-enylidenecyclopentylidene]ethyl]cyclohexa-1,5-diene-1-carboxamide
CID 89215167
(2E,3Z)-5-(tert-butylsulfonylamino)-2-ethylidene-N-(4-methyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl)hexa-3,5-dienamide
CID 89215174
(2E,3Z)-5-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)-2-ethylidenehexa-3,5-dienamide
CID 89256548

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfonylamino)-N-[(3Z,5E)-5-(4-methylcyclohexen-1-yl)hepta-1,3,5-trien-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 4-(tert-butylsulfonylamino)-N-[(3Z,5E)-5-(4-methylcyclohexen-1-yl)hepta-1,3,5-trien-2-yl]cyclohexa-1,5-diene-1-carboxamide (CID 89154008) is 4-(tert-butylsulfonylamino)-N-[(3Z,5E)-5-(4-methylcyclohexen-1-yl)hepta-1,3,5-trien-2-yl]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 4-(tert-butylsulfonylamino)-N-[(3Z,5E)-5-(4-methylcyclohexen-1-yl)hepta-1,3,5-trien-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 4-(tert-butylsulfonylamino)-N-[(3Z,5E)-5-(4-methylcyclohexen-1-yl)hepta-1,3,5-trien-2-yl]cyclohexa-1,5-diene-1-carboxamide is C=C(/C=C\C(=C/C)C1=CCC(C)CC1)NC(=O)C1=CCC(NS(=O)(=O)C(C)(C)C)C=C1.
What is the InChIKey of 4-(tert-butylsulfonylamino)-N-[(3Z,5E)-5-(4-methylcyclohexen-1-yl)hepta-1,3,5-trien-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is OQTQVKYDXYRSSN-MRWWPHTJSA-N. The full InChI is InChI=1S/C25H36N2O3S/c1-7-20(21-11-8-18(2)9-12-21)13-10-19(3)26-24(28)22-14-16-23(17-15-22)27-31(29,30)25(4,5)6/h7,10-11,13-16,18,23,27H,3,8-9,12,17H2,1-2,4-6H3,(H,26,28)/b13-10-,20-7+.
What are the key properties of 4-(tert-butylsulfonylamino)-N-[(3Z,5E)-5-(4-methylcyclohexen-1-yl)hepta-1,3,5-trien-2-yl]cyclohexa-1,5-diene-1-carboxamide?
4-(tert-butylsulfonylamino)-N-[(3Z,5E)-5-(4-methylcyclohexen-1-yl)hepta-1,3,5-trien-2-yl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 444.64 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfonylamino)-N-[(3Z,5E)-5-(4-methylcyclohexen-1-yl)hepta-1,3,5-trien-2-yl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 89154008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).