N-[1-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-3-methylbenzenesulfonamide

C22H32N2O4S — CID 122255300

IUPACN-[1-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-3-methylbenzenesulfonamide
SMILESCOC1CC2CCC(C1)N2C(=O)C1(NS(=O)(=O)c2cccc(C)c2)CCCCC1
InChIInChI=1S/C22H32N2O4S/c1-16-7-6-8-20(13-16)29(26,27)23-22(11-4-3-5-12-22)21(25)24-17-9-10-18(24)15-19(14-17)28-2/h6-8,13,17-19,23H,3-5,9-12,14-15H2,1-2H3
InChIKeyLLDQJIQFMURIBU-UHFFFAOYSA-N
MW420.58 g/mol
LogP3.14
Rot. Bonds5

About N-[1-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-3-methylbenzenesulfonamide

N-[1-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-3-methylbenzenesulfonamide (PubChem CID 122255300) has the molecular formula C22H32N2O4S and a molecular weight of 420.58 g/mol. Its IUPAC name is N-[1-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-3-methylbenzenesulfonamide
PubChem CID122255300
Molecular FormulaC22H32N2O4S
Molecular Weight420.58 g/mol
Exact Mass420.21
IUPAC NameN-[1-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-3-methylbenzenesulfonamide
SMILESCOC1CC2CCC(C1)N2C(=O)C1(NS(=O)(=O)c2cccc(C)c2)CCCCC1
InChIInChI=1S/C22H32N2O4S/c1-16-7-6-8-20(13-16)29(26,27)23-22(11-4-3-5-12-22)21(25)24-17-9-10-18(24)15-19(14-17)28-2/h6-8,13,17-19,23H,3-5,9-12,14-15H2,1-2H3
InChIKeyLLDQJIQFMURIBU-UHFFFAOYSA-N
XLogP3.14
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[1-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-3-methylbenzenesulfonamide (CID 122255300) is N-[1-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[1-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-3-methylbenzenesulfonamide is COC1CC2CCC(C1)N2C(=O)C1(NS(=O)(=O)c2cccc(C)c2)CCCCC1.
What is the InChIKey of N-[1-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-3-methylbenzenesulfonamide?
The InChIKey is LLDQJIQFMURIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4S/c1-16-7-6-8-20(13-16)29(26,27)23-22(11-4-3-5-12-22)21(25)24-17-9-10-18(24)15-19(14-17)28-2/h6-8,13,17-19,23H,3-5,9-12,14-15H2,1-2H3.
What are the key properties of N-[1-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-3-methylbenzenesulfonamide?
N-[1-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-3-methylbenzenesulfonamide has a molecular weight of 420.58 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methoxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclohexyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 122255300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).