4-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-carboxamide

C23H36N2O3S — CID 70892680

IUPAC4-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)(C)S(=O)(=O)NC1C=CC(C(=O)NC2CC=C(C3CCCCC3)CC2)=CC1
InChIInChI=1S/C23H36N2O3S/c1-23(2,3)29(27,28)25-21-15-11-19(12-16-21)22(26)24-20-13-9-18(10-14-20)17-7-5-4-6-8-17/h9,11-12,15,17,20-21,25H,4-8,10,13-14,16H2,1-3H3,(H,24,26)
InChIKeyVLANSJOMXPCBCV-UHFFFAOYSA-N
MW420.62 g/mol
LogP4.13
Rot. Bonds5

About 4-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-carboxamide

4-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 70892680) has the molecular formula C23H36N2O3S and a molecular weight of 420.62 g/mol. Its IUPAC name is 4-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name4-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-carboxamide
PubChem CID70892680
Molecular FormulaC23H36N2O3S
Molecular Weight420.62 g/mol
Exact Mass420.24
IUPAC Name4-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-carboxamide
SMILESCC(C)(C)S(=O)(=O)NC1C=CC(C(=O)NC2CC=C(C3CCCCC3)CC2)=CC1
InChIInChI=1S/C23H36N2O3S/c1-23(2,3)29(27,28)25-21-15-11-19(12-16-21)22(26)24-20-13-9-18(10-14-20)17-7-5-4-6-8-17/h9,11-12,15,17,20-21,25H,4-8,10,13-14,16H2,1-3H3,(H,24,26)
InChIKeyVLANSJOMXPCBCV-UHFFFAOYSA-N
XLogP4.13
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.62
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(tert-butylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]amino]-N-cyclohexylcyclohexa-1,5-diene-1-carboxamide
CID 71040298
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
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
N-[(2Z)-2-[(2Z)-4-methyl-2-prop-2-enylidenecyclopentylidene]ethyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide
CID 89215011
(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
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)-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
4-bromo-3-[cyclohexa-1,5-dien-1-ylmethyl(methyl)sulfamoyl]-N-[[(1R,3R,5S)-3-methyl-5-propan-2-ylcyclohexyl]methyl]cyclohexa-1,5-diene-1-carboxamide
CID 143218593
N-[7-(aminomethyl)-2-bicyclo[3.3.1]nonanyl]-2-methyl-2-[[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]sulfonylamino]propanamide
CID 144522182

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 4-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-carboxamide (CID 70892680) is 4-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 4-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 4-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-carboxamide is CC(C)(C)S(=O)(=O)NC1C=CC(C(=O)NC2CC=C(C3CCCCC3)CC2)=CC1.
What is the InChIKey of 4-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is VLANSJOMXPCBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O3S/c1-23(2,3)29(27,28)25-21-15-11-19(12-16-21)22(26)24-20-13-9-18(10-14-20)17-7-5-4-6-8-17/h9,11-12,15,17,20-21,25H,4-8,10,13-14,16H2,1-3H3,(H,24,26).
What are the key properties of 4-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-carboxamide?
4-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 420.62 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 70892680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).