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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Related Compounds

N-ethyl-4-methyl-3-(piperazine-1-carbonyl)benzenesulfonamide
CID 119400509
N-ethyl-3-(4-ethylpiperazine-1-carbonyl)-4-methylbenzenesulfonamide
CID 78782911
N-ethyl-4-methyl-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 27658634
N-ethyl-4-methyl-3-[4-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 119543123
4-[5-(ethylsulfamoyl)-2-methylbenzoyl]morpholine-2-carboxylic acid
CID 119239991
N-ethyl-4-methyl-3-(4-methylidenepiperidine-1-carbonyl)benzenesulfonamide
CID 52910564
(5-bromo-2-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119635913
N-(2-aminoethyl)-1-[5-(ethylsulfamoyl)-2-methylbenzoyl]piperidine-3-carboxamide;hydrochloride
CID 119479664
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethyl-4-methylbenzenesulfonamide
CID 17451861
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 119636884
N-ethyl-3-[(2R)-2-ethylpiperidine-1-carbonyl]-4-methylbenzenesulfonamide
CID 34286430
1-[5-(ethylsulfamoyl)-2-methylbenzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257445

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).