3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-ethyl-4-methylbenzenesulfonamide

C17H25N3O3S — CID 119635407

IUPAC3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-ethyl-4-methylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCC3CCC(C2)N3)c1
InChIInChI=1S/C17H25N3O3S/c1-3-18-24(22,23)15-7-4-12(2)16(10-15)17(21)20-9-8-13-5-6-14(11-20)19-13/h4,7,10,13-14,18-19H,3,5-6,8-9,11H2,1-2H3
InChIKeyVMSXKLMOGATTJE-UHFFFAOYSA-N
MW351.47 g/mol
LogP1.26
Rot. Bonds4

About 3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-ethyl-4-methylbenzenesulfonamide

3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-ethyl-4-methylbenzenesulfonamide (PubChem CID 119635407) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is 3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-ethyl-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-ethyl-4-methylbenzenesulfonamide
PubChem CID119635407
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-ethyl-4-methylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCC3CCC(C2)N3)c1
InChIInChI=1S/C17H25N3O3S/c1-3-18-24(22,23)15-7-4-12(2)16(10-15)17(21)20-9-8-13-5-6-14(11-20)19-13/h4,7,10,13-14,18-19H,3,5-6,8-9,11H2,1-2H3
InChIKeyVMSXKLMOGATTJE-UHFFFAOYSA-N
XLogP1.26
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-ethyl-4-methylbenzenesulfonamide?
The IUPAC name of 3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-ethyl-4-methylbenzenesulfonamide (CID 119635407) is 3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-ethyl-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-ethyl-4-methylbenzenesulfonamide?
The canonical SMILES for 3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-ethyl-4-methylbenzenesulfonamide is CCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCC3CCC(C2)N3)c1.
What is the InChIKey of 3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-ethyl-4-methylbenzenesulfonamide?
The InChIKey is VMSXKLMOGATTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-3-18-24(22,23)15-7-4-12(2)16(10-15)17(21)20-9-8-13-5-6-14(11-20)19-13/h4,7,10,13-14,18-19H,3,5-6,8-9,11H2,1-2H3.
What are the key properties of 3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-ethyl-4-methylbenzenesulfonamide?
3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-ethyl-4-methylbenzenesulfonamide has a molecular weight of 351.47 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-ethyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 119635407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).