3-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-methylbenzenesulfonamide

C14H21N3O2S — CID 43744289

IUPAC3-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)cc1NC1CN2CCC1CC2
InChIInChI=1S/C14H21N3O2S/c1-10-2-3-12(20(15,18)19)8-13(10)16-14-9-17-6-4-11(14)5-7-17/h2-3,8,11,14,16H,4-7,9H2,1H3,(H2,15,18,19)
InChIKeyDGJVZCCPVSWJIM-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.15
Rot. Bonds3

About 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-methylbenzenesulfonamide

3-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-methylbenzenesulfonamide (PubChem CID 43744289) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-methylbenzenesulfonamide
PubChem CID43744289
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name3-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)cc1NC1CN2CCC1CC2
InChIInChI=1S/C14H21N3O2S/c1-10-2-3-12(20(15,18)19)8-13(10)16-14-9-17-6-4-11(14)5-7-17/h2-3,8,11,14,16H,4-7,9H2,1H3,(H2,15,18,19)
InChIKeyDGJVZCCPVSWJIM-UHFFFAOYSA-N
XLogP1.15
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-azabicyclo[2.2.2]octan-3-ylamino)benzenesulfonamide
CID 43121602
4-(2-methyl-5-sulfamoylanilino)piperidine-1-carboxamide
CID 43790791
1-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzene-1,2-diamine
CID 114041152
4-methyl-3-[(1-oxothian-4-yl)amino]benzenesulfonamide
CID 54981628
3-[1-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]benzenesulfonamide
CID 43763469
3-[(3,5-dimethylcyclohexyl)amino]-4-methylbenzenesulfonamide
CID 64753179
N-(2-methyl-5-sulfamoylphenyl)piperidine-1-sulfonamide
CID 61132651
3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzenesulfonamide
CID 55158540
5-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylbenzenesulfonamide
CID 43101359
N-(2-fluoro-5-methylsulfonylphenyl)-1-azabicyclo[3.2.1]octan-4-amine
CID 105364098
4-methyl-3-(thian-3-ylamino)benzenesulfonamide
CID 55129972
2-(cyclopropylmethylamino)-N-(2-methyl-5-sulfamoylphenyl)acetamide
CID 60866226

Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-methylbenzenesulfonamide?
The IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-methylbenzenesulfonamide (CID 43744289) is 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-methylbenzenesulfonamide is Cc1ccc(S(N)(=O)=O)cc1NC1CN2CCC1CC2.
What is the InChIKey of 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-methylbenzenesulfonamide?
The InChIKey is DGJVZCCPVSWJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-10-2-3-12(20(15,18)19)8-13(10)16-14-9-17-6-4-11(14)5-7-17/h2-3,8,11,14,16H,4-7,9H2,1H3,(H2,15,18,19).
What are the key properties of 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-methylbenzenesulfonamide?
3-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-methylbenzenesulfonamide has a molecular weight of 295.41 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-methylbenzenesulfonamide is sourced from PubChem (CID 43744289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).