2-[(3,6-dichloro-5-methylidenecyclohexa-1,3-dien-1-yl)sulfanylamino]-N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide

C22H32Cl2N2OS — CID 144522743

IUPAC2-[(3,6-dichloro-5-methylidenecyclohexa-1,3-dien-1-yl)sulfanylamino]-N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide
SMILESC=C1C=C(Cl)C=C(SNC(C)(C)C(=O)NC2C(C)CC3CC(C)CC2C3)C1Cl
InChIInChI=1S/C22H32Cl2N2OS/c1-12-6-15-8-14(3)20(16(7-12)10-15)25-21(27)22(4,5)26-28-18-11-17(23)9-13(2)19(18)24/h9,11-12,14-16,19-20,26H,2,6-8,10H2,1,3-5H3,(H,25,27)
InChIKeyQOUOVHRLMRTFHU-UHFFFAOYSA-N
MW443.48 g/mol
LogP5.76
Rot. Bonds5

About 2-[(3,6-dichloro-5-methylidenecyclohexa-1,3-dien-1-yl)sulfanylamino]-N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide

2-[(3,6-dichloro-5-methylidenecyclohexa-1,3-dien-1-yl)sulfanylamino]-N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide (PubChem CID 144522743) has the molecular formula C22H32Cl2N2OS and a molecular weight of 443.48 g/mol. Its IUPAC name is 2-[(3,6-dichloro-5-methylidenecyclohexa-1,3-dien-1-yl)sulfanylamino]-N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide.

Molecular Properties

Compound Name2-[(3,6-dichloro-5-methylidenecyclohexa-1,3-dien-1-yl)sulfanylamino]-N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide
PubChem CID144522743
Molecular FormulaC22H32Cl2N2OS
Molecular Weight443.48 g/mol
Exact Mass442.16
IUPAC Name2-[(3,6-dichloro-5-methylidenecyclohexa-1,3-dien-1-yl)sulfanylamino]-N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide
SMILESC=C1C=C(Cl)C=C(SNC(C)(C)C(=O)NC2C(C)CC3CC(C)CC2C3)C1Cl
InChIInChI=1S/C22H32Cl2N2OS/c1-12-6-15-8-14(3)20(16(7-12)10-15)25-21(27)22(4,5)26-28-18-11-17(23)9-13(2)19(18)24/h9,11-12,14-16,19-20,26H,2,6-8,10H2,1,3-5H3,(H,25,27)
InChIKeyQOUOVHRLMRTFHU-UHFFFAOYSA-N
XLogP5.76
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.48
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,6-dichloro-5-methylidenecyclohexa-1,3-dien-1-yl)sulfanylamino]-N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide?
The IUPAC name of 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) is 2-[(3,6-dichloro-5-methylidenecyclohexa-1,3-dien-1-yl)sulfanylamino]-N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide.
What is the SMILES notation for 2-[(3,6-dichloro-5-methylidenecyclohexa-1,3-dien-1-yl)sulfanylamino]-N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide?
The canonical SMILES for 2-[(3,6-dichloro-5-methylidenecyclohexa-1,3-dien-1-yl)sulfanylamino]-N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide is C=C1C=C(Cl)C=C(SNC(C)(C)C(=O)NC2C(C)CC3CC(C)CC2C3)C1Cl.
What is the InChIKey of 2-[(3,6-dichloro-5-methylidenecyclohexa-1,3-dien-1-yl)sulfanylamino]-N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide?
The InChIKey is QOUOVHRLMRTFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32Cl2N2OS/c1-12-6-15-8-14(3)20(16(7-12)10-15)25-21(27)22(4,5)26-28-18-11-17(23)9-13(2)19(18)24/h9,11-12,14-16,19-20,26H,2,6-8,10H2,1,3-5H3,(H,25,27).
What are the key properties of 2-[(3,6-dichloro-5-methylidenecyclohexa-1,3-dien-1-yl)sulfanylamino]-N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide?
2-[(3,6-dichloro-5-methylidenecyclohexa-1,3-dien-1-yl)sulfanylamino]-N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide has a molecular weight of 443.48 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,6-dichloro-5-methylidenecyclohexa-1,3-dien-1-yl)sulfanylamino]-N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-methylpropanamide is sourced from PubChem (CID 144522743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).