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

C18H25FN2O2S — CID 89153846

IUPAC4-(tert-butylsulfinylamino)-N-[(3E,5Z)-2-fluorohepta-1,3,5-trien-3-yl]cyclohexa-1,3-diene-1-carboxamide
SMILESC=C(F)/C(=C\C=C/C)NC(=O)C1=CC=C(NS(=O)C(C)(C)C)CC1
InChIInChI=1S/C18H25FN2O2S/c1-6-7-8-16(13(2)19)20-17(22)14-9-11-15(12-10-14)21-24(23)18(3,4)5/h6-9,11,21H,2,10,12H2,1,3-5H3,(H,20,22)/b7-6-,16-8+
InChIKeyMPNPHJXTJKCVDQ-VZNCOVNJSA-N
MW352.48 g/mol
LogP3.70
Rot. Bonds6

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

4-(tert-butylsulfinylamino)-N-[(3E,5Z)-2-fluorohepta-1,3,5-trien-3-yl]cyclohexa-1,3-diene-1-carboxamide (PubChem CID 89153846) has the molecular formula C18H25FN2O2S and a molecular weight of 352.48 g/mol. Its IUPAC name is 4-(tert-butylsulfinylamino)-N-[(3E,5Z)-2-fluorohepta-1,3,5-trien-3-yl]cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name4-(tert-butylsulfinylamino)-N-[(3E,5Z)-2-fluorohepta-1,3,5-trien-3-yl]cyclohexa-1,3-diene-1-carboxamide
PubChem CID89153846
Molecular FormulaC18H25FN2O2S
Molecular Weight352.48 g/mol
Exact Mass352.16
IUPAC Name4-(tert-butylsulfinylamino)-N-[(3E,5Z)-2-fluorohepta-1,3,5-trien-3-yl]cyclohexa-1,3-diene-1-carboxamide
SMILESC=C(F)/C(=C\C=C/C)NC(=O)C1=CC=C(NS(=O)C(C)(C)C)CC1
InChIInChI=1S/C18H25FN2O2S/c1-6-7-8-16(13(2)19)20-17(22)14-9-11-15(12-10-14)21-24(23)18(3,4)5/h6-9,11,21H,2,10,12H2,1,3-5H3,(H,20,22)/b7-6-,16-8+
InChIKeyMPNPHJXTJKCVDQ-VZNCOVNJSA-N
XLogP3.70
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(tert-butylsulfinylamino)-N-[(3E,5Z)-2-fluorohepta-1,3,5-trien-3-yl]cyclohexa-1,3-diene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfinylamino)-N-[(3E,5Z)-2-fluorohepta-1,3,5-trien-3-yl]cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 4-(tert-butylsulfinylamino)-N-[(3E,5Z)-2-fluorohepta-1,3,5-trien-3-yl]cyclohexa-1,3-diene-1-carboxamide (CID 89153846) is 4-(tert-butylsulfinylamino)-N-[(3E,5Z)-2-fluorohepta-1,3,5-trien-3-yl]cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 4-(tert-butylsulfinylamino)-N-[(3E,5Z)-2-fluorohepta-1,3,5-trien-3-yl]cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 4-(tert-butylsulfinylamino)-N-[(3E,5Z)-2-fluorohepta-1,3,5-trien-3-yl]cyclohexa-1,3-diene-1-carboxamide is C=C(F)/C(=C\C=C/C)NC(=O)C1=CC=C(NS(=O)C(C)(C)C)CC1.
What is the InChIKey of 4-(tert-butylsulfinylamino)-N-[(3E,5Z)-2-fluorohepta-1,3,5-trien-3-yl]cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is MPNPHJXTJKCVDQ-VZNCOVNJSA-N. The full InChI is InChI=1S/C18H25FN2O2S/c1-6-7-8-16(13(2)19)20-17(22)14-9-11-15(12-10-14)21-24(23)18(3,4)5/h6-9,11,21H,2,10,12H2,1,3-5H3,(H,20,22)/b7-6-,16-8+.
What are the key properties of 4-(tert-butylsulfinylamino)-N-[(3E,5Z)-2-fluorohepta-1,3,5-trien-3-yl]cyclohexa-1,3-diene-1-carboxamide?
4-(tert-butylsulfinylamino)-N-[(3E,5Z)-2-fluorohepta-1,3,5-trien-3-yl]cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 352.48 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfinylamino)-N-[(3E,5Z)-2-fluorohepta-1,3,5-trien-3-yl]cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 89153846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).