cyclohexyl-(3-naphthalen-1-ylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone

C23H28N2O3S — CID 44582884

IUPACcyclohexyl-(3-naphthalen-1-ylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
SMILESO=C(C1CCCCC1)N1C2CCC1CN(S(=O)(=O)c1cccc3ccccc13)C2
InChIInChI=1S/C23H28N2O3S/c26-23(18-8-2-1-3-9-18)25-19-13-14-20(25)16-24(15-19)29(27,28)22-12-6-10-17-7-4-5-11-21(17)22/h4-7,10-12,18-20H,1-3,8-9,13-16H2
InChIKeyREHIEVFQRQVSNB-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.78
Rot. Bonds3

About cyclohexyl-(3-naphthalen-1-ylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone

cyclohexyl-(3-naphthalen-1-ylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 44582884) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is cyclohexyl-(3-naphthalen-1-ylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

Compound Namecyclohexyl-(3-naphthalen-1-ylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
PubChem CID44582884
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Namecyclohexyl-(3-naphthalen-1-ylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
SMILESO=C(C1CCCCC1)N1C2CCC1CN(S(=O)(=O)c1cccc3ccccc13)C2
InChIInChI=1S/C23H28N2O3S/c26-23(18-8-2-1-3-9-18)25-19-13-14-20(25)16-24(15-19)29(27,28)22-12-6-10-17-7-4-5-11-21(17)22/h4-7,10-12,18-20H,1-3,8-9,13-16H2
InChIKeyREHIEVFQRQVSNB-UHFFFAOYSA-N
XLogP3.78
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-(3-naphthalen-1-ylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of cyclohexyl-(3-naphthalen-1-ylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (CID 44582884) is cyclohexyl-(3-naphthalen-1-ylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for cyclohexyl-(3-naphthalen-1-ylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for cyclohexyl-(3-naphthalen-1-ylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone is O=C(C1CCCCC1)N1C2CCC1CN(S(=O)(=O)c1cccc3ccccc13)C2.
What is the InChIKey of cyclohexyl-(3-naphthalen-1-ylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is REHIEVFQRQVSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c26-23(18-8-2-1-3-9-18)25-19-13-14-20(25)16-24(15-19)29(27,28)22-12-6-10-17-7-4-5-11-21(17)22/h4-7,10-12,18-20H,1-3,8-9,13-16H2.
What are the key properties of cyclohexyl-(3-naphthalen-1-ylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone?
cyclohexyl-(3-naphthalen-1-ylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 412.56 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-(3-naphthalen-1-ylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 44582884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).