4-(tert-butylsulfonylamino)-N-[(2Z)-2-[(2Z)-4-methyl-2-prop-2-enylidenecyclopentylidene]ethyl]cyclohexa-1,5-diene-1-carboxamide

C22H32N2O3S — CID 89215167

IUPAC4-(tert-butylsulfonylamino)-N-[(2Z)-2-[(2Z)-4-methyl-2-prop-2-enylidenecyclopentylidene]ethyl]cyclohexa-1,5-diene-1-carboxamide
SMILESC=C/C=C1/CC(C)C/C1=C/CNC(=O)C1=CCC(NS(=O)(=O)C(C)(C)C)C=C1
InChIInChI=1S/C22H32N2O3S/c1-6-7-18-14-16(2)15-19(18)12-13-23-21(25)17-8-10-20(11-9-17)24-28(26,27)22(3,4)5/h6-10,12,16,20,24H,1,11,13-15H2,2-5H3,(H,23,25)/b18-7-,19-12-
InChIKeyNKZQWINGRFOHEI-ZBWQLKIWSA-N
MW404.58 g/mol
LogP3.54
Rot. Bonds6

About 4-(tert-butylsulfonylamino)-N-[(2Z)-2-[(2Z)-4-methyl-2-prop-2-enylidenecyclopentylidene]ethyl]cyclohexa-1,5-diene-1-carboxamide

4-(tert-butylsulfonylamino)-N-[(2Z)-2-[(2Z)-4-methyl-2-prop-2-enylidenecyclopentylidene]ethyl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 89215167) has the molecular formula C22H32N2O3S and a molecular weight of 404.58 g/mol. Its IUPAC name is 4-(tert-butylsulfonylamino)-N-[(2Z)-2-[(2Z)-4-methyl-2-prop-2-enylidenecyclopentylidene]ethyl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name4-(tert-butylsulfonylamino)-N-[(2Z)-2-[(2Z)-4-methyl-2-prop-2-enylidenecyclopentylidene]ethyl]cyclohexa-1,5-diene-1-carboxamide
PubChem CID89215167
Molecular FormulaC22H32N2O3S
Molecular Weight404.58 g/mol
Exact Mass404.21
IUPAC Name4-(tert-butylsulfonylamino)-N-[(2Z)-2-[(2Z)-4-methyl-2-prop-2-enylidenecyclopentylidene]ethyl]cyclohexa-1,5-diene-1-carboxamide
SMILESC=C/C=C1/CC(C)C/C1=C/CNC(=O)C1=CCC(NS(=O)(=O)C(C)(C)C)C=C1
InChIInChI=1S/C22H32N2O3S/c1-6-7-18-14-16(2)15-19(18)12-13-23-21(25)17-8-10-20(11-9-17)24-28(26,27)22(3,4)5/h6-10,12,16,20,24H,1,11,13-15H2,2-5H3,(H,23,25)/b18-7-,19-12-
InChIKeyNKZQWINGRFOHEI-ZBWQLKIWSA-N
XLogP3.54
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(tert-butylsulfinylamino)-N-(2-fluoro-2,3,5,6-tetrahydro-1H-inden-5-yl)cyclohexa-1,5-diene-1-carboxamide
CID 71040296
4-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)cyclohexa-1,5-diene-1-carboxamide
CID 70892680
4-[[4-(tert-butylsulfonylamino)cyclohexa-1,5-diene-1-carbonyl]amino]-N-cyclohexylcyclohexa-1,5-diene-1-carboxamide
CID 71040298
4-(tert-butylsulfonylamino)-N-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-diene-1-carboxamide
CID 71040548
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)-2-[(Z)-3-(tert-butylsulfanylamino)prop-1-enyl]-N-(4-methyl-2,3,5,6-tetrahydro-1H-inden-5-yl)pent-2-enamide
CID 89074197
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-[(2Z)-2-[(2Z)-4-methyl-2-prop-2-enylidenecyclopentylidene]ethyl]-4-(propan-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide
CID 89215011
(2E,3Z)-N-[(2Z,4Z)-4-butan-2-ylhepta-2,4,6-trienyl]-5-(tert-butylsulfonylamino)-2-ethylidenehexa-3,5-dienamide
CID 89215106
(2E,3Z)-5-(tert-butylsulfonylamino)-N-[4-(2,5-dihydropyrrol-1-yl)-1,2-dimethylcyclohexa-2,4-dien-1-yl]-2-ethylidenehexa-3,5-dienamide
CID 89215176
(2E,3Z)-5-(tert-butylsulfonylamino)-N-(4-cyclohexylcyclohex-3-en-1-yl)-2-ethylidenehexa-3,5-dienamide
CID 89256548
(3Z)-N-(2,4-dimethylpentyl)-2-methylidene-5-[methyl(3-methylbutyl)sulfamoyl]hexa-3,5-dienamide
CID 89738287

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfonylamino)-N-[(2Z)-2-[(2Z)-4-methyl-2-prop-2-enylidenecyclopentylidene]ethyl]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 4-(tert-butylsulfonylamino)-N-[(2Z)-2-[(2Z)-4-methyl-2-prop-2-enylidenecyclopentylidene]ethyl]cyclohexa-1,5-diene-1-carboxamide (CID 89215167) is 4-(tert-butylsulfonylamino)-N-[(2Z)-2-[(2Z)-4-methyl-2-prop-2-enylidenecyclopentylidene]ethyl]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 4-(tert-butylsulfonylamino)-N-[(2Z)-2-[(2Z)-4-methyl-2-prop-2-enylidenecyclopentylidene]ethyl]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 4-(tert-butylsulfonylamino)-N-[(2Z)-2-[(2Z)-4-methyl-2-prop-2-enylidenecyclopentylidene]ethyl]cyclohexa-1,5-diene-1-carboxamide is C=C/C=C1/CC(C)C/C1=C/CNC(=O)C1=CCC(NS(=O)(=O)C(C)(C)C)C=C1.
What is the InChIKey of 4-(tert-butylsulfonylamino)-N-[(2Z)-2-[(2Z)-4-methyl-2-prop-2-enylidenecyclopentylidene]ethyl]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is NKZQWINGRFOHEI-ZBWQLKIWSA-N. The full InChI is InChI=1S/C22H32N2O3S/c1-6-7-18-14-16(2)15-19(18)12-13-23-21(25)17-8-10-20(11-9-17)24-28(26,27)22(3,4)5/h6-10,12,16,20,24H,1,11,13-15H2,2-5H3,(H,23,25)/b18-7-,19-12-.
What are the key properties of 4-(tert-butylsulfonylamino)-N-[(2Z)-2-[(2Z)-4-methyl-2-prop-2-enylidenecyclopentylidene]ethyl]cyclohexa-1,5-diene-1-carboxamide?
4-(tert-butylsulfonylamino)-N-[(2Z)-2-[(2Z)-4-methyl-2-prop-2-enylidenecyclopentylidene]ethyl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 404.58 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfonylamino)-N-[(2Z)-2-[(2Z)-4-methyl-2-prop-2-enylidenecyclopentylidene]ethyl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 89215167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).