2-[[(3Z)-2,4-dichlorohexa-1,3,5-trien-3-yl]sulfanylamino]-N-(7-ethyl-3-methyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide

C22H34Cl2N2OS — CID 144522767

IUPAC2-[[(3Z)-2,4-dichlorohexa-1,3,5-trien-3-yl]sulfanylamino]-N-(7-ethyl-3-methyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide
SMILESC=C/C(Cl)=C(/SNC(C)(C)C(=O)NC1C(C)CC2CC(CC)CC1C2)C(=C)Cl
InChIInChI=1S/C22H34Cl2N2OS/c1-7-15-10-16-9-13(3)19(17(11-15)12-16)25-21(27)22(5,6)26-28-20(14(4)23)18(24)8-2/h8,13,15-17,19,26H,2,4,7,9-12H2,1,3,5-6H3,(H,25,27)/b20-18-
InChIKeyVJEPATOVIZJINX-ZZEZOPTASA-N
MW445.50 g/mol
LogP6.36
Rot. Bonds8

About 2-[[(3Z)-2,4-dichlorohexa-1,3,5-trien-3-yl]sulfanylamino]-N-(7-ethyl-3-methyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide

2-[[(3Z)-2,4-dichlorohexa-1,3,5-trien-3-yl]sulfanylamino]-N-(7-ethyl-3-methyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide (PubChem CID 144522767) has the molecular formula C22H34Cl2N2OS and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-[[(3Z)-2,4-dichlorohexa-1,3,5-trien-3-yl]sulfanylamino]-N-(7-ethyl-3-methyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide.

Molecular Properties

Compound Name2-[[(3Z)-2,4-dichlorohexa-1,3,5-trien-3-yl]sulfanylamino]-N-(7-ethyl-3-methyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide
PubChem CID144522767
Molecular FormulaC22H34Cl2N2OS
Molecular Weight445.50 g/mol
Exact Mass444.18
IUPAC Name2-[[(3Z)-2,4-dichlorohexa-1,3,5-trien-3-yl]sulfanylamino]-N-(7-ethyl-3-methyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide
SMILESC=C/C(Cl)=C(/SNC(C)(C)C(=O)NC1C(C)CC2CC(CC)CC1C2)C(=C)Cl
InChIInChI=1S/C22H34Cl2N2OS/c1-7-15-10-16-9-13(3)19(17(11-15)12-16)25-21(27)22(5,6)26-28-20(14(4)23)18(24)8-2/h8,13,15-17,19,26H,2,4,7,9-12H2,1,3,5-6H3,(H,25,27)/b20-18-
InChIKeyVJEPATOVIZJINX-ZZEZOPTASA-N
XLogP6.36
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.50
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(3Z)-2,4-dichlorohexa-1,3,5-trien-3-yl]sulfanylamino]-N-(7-ethyl-3-methyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide with MolForge

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Related Compounds

2-[(3,6-dichloro-5-methylidenecyclohexa-1,3-dien-1-yl)sulfanylamino]-N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide
CID 144522743
6-[[1-[[(3E,5Z)-2-chlorohepta-1,3,5-trien-3-yl]sulfanylamino]cyclobutanecarbonyl]amino]-N,3,7-trimethylbicyclo[3.3.1]nonane-3-carboxamide
CID 144523120
N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-[(3,6-dimethylcyclohepta-1,3,6-trien-1-yl)sulfanylamino]-2-methylpropanamide
CID 144523208

Frequently Asked Questions

What is the IUPAC name of 2-[[(3Z)-2,4-dichlorohexa-1,3,5-trien-3-yl]sulfanylamino]-N-(7-ethyl-3-methyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide?
The IUPAC name of 2-[[(3Z)-2,4-dichlorohexa-1,3,5-trien-3-yl]sulfanylamino]-N-(7-ethyl-3-methyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide (CID 144522767) is 2-[[(3Z)-2,4-dichlorohexa-1,3,5-trien-3-yl]sulfanylamino]-N-(7-ethyl-3-methyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide.
What is the SMILES notation for 2-[[(3Z)-2,4-dichlorohexa-1,3,5-trien-3-yl]sulfanylamino]-N-(7-ethyl-3-methyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide?
The canonical SMILES for 2-[[(3Z)-2,4-dichlorohexa-1,3,5-trien-3-yl]sulfanylamino]-N-(7-ethyl-3-methyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide is C=C/C(Cl)=C(/SNC(C)(C)C(=O)NC1C(C)CC2CC(CC)CC1C2)C(=C)Cl.
What is the InChIKey of 2-[[(3Z)-2,4-dichlorohexa-1,3,5-trien-3-yl]sulfanylamino]-N-(7-ethyl-3-methyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide?
The InChIKey is VJEPATOVIZJINX-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H34Cl2N2OS/c1-7-15-10-16-9-13(3)19(17(11-15)12-16)25-21(27)22(5,6)26-28-20(14(4)23)18(24)8-2/h8,13,15-17,19,26H,2,4,7,9-12H2,1,3,5-6H3,(H,25,27)/b20-18-.
What are the key properties of 2-[[(3Z)-2,4-dichlorohexa-1,3,5-trien-3-yl]sulfanylamino]-N-(7-ethyl-3-methyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide?
2-[[(3Z)-2,4-dichlorohexa-1,3,5-trien-3-yl]sulfanylamino]-N-(7-ethyl-3-methyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide has a molecular weight of 445.50 g/mol, XLogP of 6.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3Z)-2,4-dichlorohexa-1,3,5-trien-3-yl]sulfanylamino]-N-(7-ethyl-3-methyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide is sourced from PubChem (CID 144522767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).