N-[9-(benzenesulfonyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide

C21H30N2O3S — CID 3218371

IUPACN-[9-(benzenesulfonyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide
SMILESO=C(NC1CC2CCCC(C1)N2S(=O)(=O)c1ccccc1)C1CCCCC1
InChIInChI=1S/C21H30N2O3S/c24-21(16-8-3-1-4-9-16)22-17-14-18-10-7-11-19(15-17)23(18)27(25,26)20-12-5-2-6-13-20/h2,5-6,12-13,16-19H,1,3-4,7-11,14-15H2,(H,22,24)
InChIKeyPDHRLHYCHUFPJD-UHFFFAOYSA-N
MW390.55 g/mol
LogP3.46
Rot. Bonds4

About N-[9-(benzenesulfonyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide

N-[9-(benzenesulfonyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide (PubChem CID 3218371) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is N-[9-(benzenesulfonyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[9-(benzenesulfonyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide
PubChem CID3218371
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC NameN-[9-(benzenesulfonyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide
SMILESO=C(NC1CC2CCCC(C1)N2S(=O)(=O)c1ccccc1)C1CCCCC1
InChIInChI=1S/C21H30N2O3S/c24-21(16-8-3-1-4-9-16)22-17-14-18-10-7-11-19(15-17)23(18)27(25,26)20-12-5-2-6-13-20/h2,5-6,12-13,16-19H,1,3-4,7-11,14-15H2,(H,22,24)
InChIKeyPDHRLHYCHUFPJD-UHFFFAOYSA-N
XLogP3.46
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[9-(benzenesulfonyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide?
The IUPAC name of N-[9-(benzenesulfonyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide (CID 3218371) is N-[9-(benzenesulfonyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[9-(benzenesulfonyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[9-(benzenesulfonyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide is O=C(NC1CC2CCCC(C1)N2S(=O)(=O)c1ccccc1)C1CCCCC1.
What is the InChIKey of N-[9-(benzenesulfonyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide?
The InChIKey is PDHRLHYCHUFPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3S/c24-21(16-8-3-1-4-9-16)22-17-14-18-10-7-11-19(15-17)23(18)27(25,26)20-12-5-2-6-13-20/h2,5-6,12-13,16-19H,1,3-4,7-11,14-15H2,(H,22,24).
What are the key properties of N-[9-(benzenesulfonyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide?
N-[9-(benzenesulfonyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide has a molecular weight of 390.55 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(benzenesulfonyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclohexanecarboxamide is sourced from PubChem (CID 3218371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).