6-[[2-[(2-chlorophenyl)sulfanylamino]-2-methylpropanoyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide

C22H32ClN3O2S — CID 144522571

IUPAC6-[[2-[(2-chlorophenyl)sulfanylamino]-2-methylpropanoyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide
SMILESCC1CC2CC(CC(C)(C(N)=O)C2)C1NC(=O)C(C)(C)NSc1ccccc1Cl
InChIInChI=1S/C22H32ClN3O2S/c1-13-9-14-10-15(12-22(4,11-14)19(24)27)18(13)25-20(28)21(2,3)26-29-17-8-6-5-7-16(17)23/h5-8,13-15,18,26H,9-12H2,1-4H3,(H2,24,27)(H,25,28)
InChIKeyIAGSKXBKVSCWFC-UHFFFAOYSA-N
MW438.04 g/mol
LogP4.15
Rot. Bonds6

About 6-[[2-[(2-chlorophenyl)sulfanylamino]-2-methylpropanoyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide

6-[[2-[(2-chlorophenyl)sulfanylamino]-2-methylpropanoyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 144522571) has the molecular formula C22H32ClN3O2S and a molecular weight of 438.04 g/mol. Its IUPAC name is 6-[[2-[(2-chlorophenyl)sulfanylamino]-2-methylpropanoyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name6-[[2-[(2-chlorophenyl)sulfanylamino]-2-methylpropanoyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide
PubChem CID144522571
Molecular FormulaC22H32ClN3O2S
Molecular Weight438.04 g/mol
Exact Mass437.19
IUPAC Name6-[[2-[(2-chlorophenyl)sulfanylamino]-2-methylpropanoyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide
SMILESCC1CC2CC(CC(C)(C(N)=O)C2)C1NC(=O)C(C)(C)NSc1ccccc1Cl
InChIInChI=1S/C22H32ClN3O2S/c1-13-9-14-10-15(12-22(4,11-14)19(24)27)18(13)25-20(28)21(2,3)26-29-17-8-6-5-7-16(17)23/h5-8,13-15,18,26H,9-12H2,1-4H3,(H2,24,27)(H,25,28)
InChIKeyIAGSKXBKVSCWFC-UHFFFAOYSA-N
XLogP4.15
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.04
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(2-chlorophenyl)sulfanylamino]-2-methylpropanoyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of 6-[[2-[(2-chlorophenyl)sulfanylamino]-2-methylpropanoyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide (CID 144522571) is 6-[[2-[(2-chlorophenyl)sulfanylamino]-2-methylpropanoyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for 6-[[2-[(2-chlorophenyl)sulfanylamino]-2-methylpropanoyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for 6-[[2-[(2-chlorophenyl)sulfanylamino]-2-methylpropanoyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide is CC1CC2CC(CC(C)(C(N)=O)C2)C1NC(=O)C(C)(C)NSc1ccccc1Cl.
What is the InChIKey of 6-[[2-[(2-chlorophenyl)sulfanylamino]-2-methylpropanoyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is IAGSKXBKVSCWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN3O2S/c1-13-9-14-10-15(12-22(4,11-14)19(24)27)18(13)25-20(28)21(2,3)26-29-17-8-6-5-7-16(17)23/h5-8,13-15,18,26H,9-12H2,1-4H3,(H2,24,27)(H,25,28).
What are the key properties of 6-[[2-[(2-chlorophenyl)sulfanylamino]-2-methylpropanoyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide?
6-[[2-[(2-chlorophenyl)sulfanylamino]-2-methylpropanoyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 438.04 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(2-chlorophenyl)sulfanylamino]-2-methylpropanoyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 144522571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).