4-(tert-butylsulfonylamino)-N-[(3Z)-3-[(2Z)-2-ethylidene-3,4-dimethylcyclopentylidene]prop-1-en-2-yl]cyclohexa-1,5-diene-1-carboxamide

C23H34N2O3S — CID 89073846

IUPAC4-(tert-butylsulfonylamino)-N-[(3Z)-3-[(2Z)-2-ethylidene-3,4-dimethylcyclopentylidene]prop-1-en-2-yl]cyclohexa-1,5-diene-1-carboxamide
SMILESC=C(/C=C1/CC(C)C(C)/C1=C/C)NC(=O)C1=CCC(NS(=O)(=O)C(C)(C)C)C=C1
InChIInChI=1S/C23H34N2O3S/c1-8-21-17(4)15(2)13-19(21)14-16(3)24-22(26)18-9-11-20(12-10-18)25-29(27,28)23(5,6)7/h8-11,14-15,17,20,25H,3,12-13H2,1-2,4-7H3,(H,24,26)/b19-14-,21-8-
InChIKeyIUFZUKQCLPMHHZ-RCYIYVNLSA-N
MW418.60 g/mol
LogP4.14
Rot. Bonds5

About 4-(tert-butylsulfonylamino)-N-[(3Z)-3-[(2Z)-2-ethylidene-3,4-dimethylcyclopentylidene]prop-1-en-2-yl]cyclohexa-1,5-diene-1-carboxamide

4-(tert-butylsulfonylamino)-N-[(3Z)-3-[(2Z)-2-ethylidene-3,4-dimethylcyclopentylidene]prop-1-en-2-yl]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 89073846) has the molecular formula C23H34N2O3S and a molecular weight of 418.60 g/mol. Its IUPAC name is 4-(tert-butylsulfonylamino)-N-[(3Z)-3-[(2Z)-2-ethylidene-3,4-dimethylcyclopentylidene]prop-1-en-2-yl]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name4-(tert-butylsulfonylamino)-N-[(3Z)-3-[(2Z)-2-ethylidene-3,4-dimethylcyclopentylidene]prop-1-en-2-yl]cyclohexa-1,5-diene-1-carboxamide
PubChem CID89073846
Molecular FormulaC23H34N2O3S
Molecular Weight418.60 g/mol
Exact Mass418.23
IUPAC Name4-(tert-butylsulfonylamino)-N-[(3Z)-3-[(2Z)-2-ethylidene-3,4-dimethylcyclopentylidene]prop-1-en-2-yl]cyclohexa-1,5-diene-1-carboxamide
SMILESC=C(/C=C1/CC(C)C(C)/C1=C/C)NC(=O)C1=CCC(NS(=O)(=O)C(C)(C)C)C=C1
InChIInChI=1S/C23H34N2O3S/c1-8-21-17(4)15(2)13-19(21)14-16(3)24-22(26)18-9-11-20(12-10-18)25-29(27,28)23(5,6)7/h8-11,14-15,17,20,25H,3,12-13H2,1-2,4-7H3,(H,24,26)/b19-14-,21-8-
InChIKeyIUFZUKQCLPMHHZ-RCYIYVNLSA-N
XLogP4.14
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.60
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
(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
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,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)-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

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfonylamino)-N-[(3Z)-3-[(2Z)-2-ethylidene-3,4-dimethylcyclopentylidene]prop-1-en-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 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) is 4-(tert-butylsulfonylamino)-N-[(3Z)-3-[(2Z)-2-ethylidene-3,4-dimethylcyclopentylidene]prop-1-en-2-yl]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 4-(tert-butylsulfonylamino)-N-[(3Z)-3-[(2Z)-2-ethylidene-3,4-dimethylcyclopentylidene]prop-1-en-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 4-(tert-butylsulfonylamino)-N-[(3Z)-3-[(2Z)-2-ethylidene-3,4-dimethylcyclopentylidene]prop-1-en-2-yl]cyclohexa-1,5-diene-1-carboxamide is C=C(/C=C1/CC(C)C(C)/C1=C/C)NC(=O)C1=CCC(NS(=O)(=O)C(C)(C)C)C=C1.
What is the InChIKey of 4-(tert-butylsulfonylamino)-N-[(3Z)-3-[(2Z)-2-ethylidene-3,4-dimethylcyclopentylidene]prop-1-en-2-yl]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is IUFZUKQCLPMHHZ-RCYIYVNLSA-N. The full InChI is InChI=1S/C23H34N2O3S/c1-8-21-17(4)15(2)13-19(21)14-16(3)24-22(26)18-9-11-20(12-10-18)25-29(27,28)23(5,6)7/h8-11,14-15,17,20,25H,3,12-13H2,1-2,4-7H3,(H,24,26)/b19-14-,21-8-.
What are the key properties of 4-(tert-butylsulfonylamino)-N-[(3Z)-3-[(2Z)-2-ethylidene-3,4-dimethylcyclopentylidene]prop-1-en-2-yl]cyclohexa-1,5-diene-1-carboxamide?
4-(tert-butylsulfonylamino)-N-[(3Z)-3-[(2Z)-2-ethylidene-3,4-dimethylcyclopentylidene]prop-1-en-2-yl]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 418.60 g/mol, XLogP of 4.14, 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-[(3Z)-3-[(2Z)-2-ethylidene-3,4-dimethylcyclopentylidene]prop-1-en-2-yl]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 89073846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).