3-ethyl-7-(4-propan-2-ylphenyl)sulfonyl-3,7,9-triazabicyclo[3.3.2]decan-10-one

C18H27N3O3S — CID 171148637

IUPAC3-ethyl-7-(4-propan-2-ylphenyl)sulfonyl-3,7,9-triazabicyclo[3.3.2]decan-10-one
SMILESCCN1CC2CN(S(=O)(=O)c3ccc(C(C)C)cc3)CC(C1)C(=O)N2
InChIInChI=1S/C18H27N3O3S/c1-4-20-9-15-10-21(12-16(11-20)19-18(15)22)25(23,24)17-7-5-14(6-8-17)13(2)3/h5-8,13,15-16H,4,9-12H2,1-3H3,(H,19,22)
InChIKeyNVKMSRDCVKRIIO-UHFFFAOYSA-N
MW365.50 g/mol
LogP1.25
Rot. Bonds4

About 3-ethyl-7-(4-propan-2-ylphenyl)sulfonyl-3,7,9-triazabicyclo[3.3.2]decan-10-one

3-ethyl-7-(4-propan-2-ylphenyl)sulfonyl-3,7,9-triazabicyclo[3.3.2]decan-10-one (PubChem CID 171148637) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is 3-ethyl-7-(4-propan-2-ylphenyl)sulfonyl-3,7,9-triazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name3-ethyl-7-(4-propan-2-ylphenyl)sulfonyl-3,7,9-triazabicyclo[3.3.2]decan-10-one
PubChem CID171148637
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name3-ethyl-7-(4-propan-2-ylphenyl)sulfonyl-3,7,9-triazabicyclo[3.3.2]decan-10-one
SMILESCCN1CC2CN(S(=O)(=O)c3ccc(C(C)C)cc3)CC(C1)C(=O)N2
InChIInChI=1S/C18H27N3O3S/c1-4-20-9-15-10-21(12-16(11-20)19-18(15)22)25(23,24)17-7-5-14(6-8-17)13(2)3/h5-8,13,15-16H,4,9-12H2,1-3H3,(H,19,22)
InChIKeyNVKMSRDCVKRIIO-UHFFFAOYSA-N
XLogP1.25
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-ethyl-7-(4-propan-2-ylphenyl)sulfonyl-3,7,9-triazabicyclo[3.3.2]decan-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-propan-2-ylphenyl)sulfonylazetidin-3-amine
CID 65244701
1-(4-propan-2-ylphenyl)sulfonylazetidin-3-ol
CID 55177243
3,5-dimethyl-1-(4-propan-2-ylphenyl)sulfonylpiperazine;hydrochloride
CID 119980534
(3R)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-3-amine
CID 94340425
2-methyl-1,4-bis[(4-propan-2-ylphenyl)sulfonyl]piperazine
CID 2899373
ethane;1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-one
CID 143985261
1-(1-cyclopropylethyl)-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 110708840
1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-amine
CID 43605511
4,4-difluoro-1-(4-propan-2-ylphenyl)sulfonylpiperidine
CID 178050421
[1-[4-(4-propan-2-ylphenyl)phenyl]sulfonylpyrrolidin-3-yl]methanesulfonamide
CID 171908264
1-[2-(4-fluorophenyl)ethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 113074289
N-[(3R)-1-ethylpiperidin-3-yl]-4-propan-2-ylbenzenesulfonamide
CID 52534305

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-(4-propan-2-ylphenyl)sulfonyl-3,7,9-triazabicyclo[3.3.2]decan-10-one?
The IUPAC name of 3-ethyl-7-(4-propan-2-ylphenyl)sulfonyl-3,7,9-triazabicyclo[3.3.2]decan-10-one (CID 171148637) is 3-ethyl-7-(4-propan-2-ylphenyl)sulfonyl-3,7,9-triazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for 3-ethyl-7-(4-propan-2-ylphenyl)sulfonyl-3,7,9-triazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for 3-ethyl-7-(4-propan-2-ylphenyl)sulfonyl-3,7,9-triazabicyclo[3.3.2]decan-10-one is CCN1CC2CN(S(=O)(=O)c3ccc(C(C)C)cc3)CC(C1)C(=O)N2.
What is the InChIKey of 3-ethyl-7-(4-propan-2-ylphenyl)sulfonyl-3,7,9-triazabicyclo[3.3.2]decan-10-one?
The InChIKey is NVKMSRDCVKRIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-4-20-9-15-10-21(12-16(11-20)19-18(15)22)25(23,24)17-7-5-14(6-8-17)13(2)3/h5-8,13,15-16H,4,9-12H2,1-3H3,(H,19,22).
What are the key properties of 3-ethyl-7-(4-propan-2-ylphenyl)sulfonyl-3,7,9-triazabicyclo[3.3.2]decan-10-one?
3-ethyl-7-(4-propan-2-ylphenyl)sulfonyl-3,7,9-triazabicyclo[3.3.2]decan-10-one has a molecular weight of 365.50 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-(4-propan-2-ylphenyl)sulfonyl-3,7,9-triazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 171148637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).