9-benzoyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

C21H29N3O4S — CID 134079098

IUPAC9-benzoyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCN1CCC2(CN(S(C)(=O)=O)CC23CCN(C(=O)c2ccccc2)CC3)C1=O
InChIInChI=1S/C21H29N3O4S/c1-3-22-14-11-21(19(22)26)16-24(29(2,27)28)15-20(21)9-12-23(13-10-20)18(25)17-7-5-4-6-8-17/h4-8H,3,9-16H2,1-2H3
InChIKeyMZVKRLCCFUBICJ-UHFFFAOYSA-N
MW419.55 g/mol
LogP1.42
Rot. Bonds3

About 9-benzoyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

9-benzoyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 134079098) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is 9-benzoyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name9-benzoyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID134079098
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Name9-benzoyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCN1CCC2(CN(S(C)(=O)=O)CC23CCN(C(=O)c2ccccc2)CC3)C1=O
InChIInChI=1S/C21H29N3O4S/c1-3-22-14-11-21(19(22)26)16-24(29(2,27)28)15-20(21)9-12-23(13-10-20)18(25)17-7-5-4-6-8-17/h4-8H,3,9-16H2,1-2H3
InChIKeyMZVKRLCCFUBICJ-UHFFFAOYSA-N
XLogP1.42
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-benzoyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-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

3-ethyl-13-methylsulfonyl-9-(pyridine-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131644170
3-ethyl-13-methylsulfonyl-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 155873431
3-ethyl-9,13-bis(methylsulfonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 133137182
(5R)-9-cyclopropylsulfonyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360590
(5R)-9-(3-methoxybenzoyl)-3-methyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439611
(5S)-3-ethyl-9-(furan-2-ylmethyl)-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360551
(5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(pyridine-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 97360621
(5R)-3-ethyl-13-methylsulfonyl-9-(thiophen-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360558
3-ethyl-13-methylsulfonyl-9-(thiophen-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131650834
(5R)-3-ethyl-9-(4-ethylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439870
3-ethyl-9-(3-methylbenzoyl)-13-(2-methylpropyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131644458
(5R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360560

Frequently Asked Questions

What is the IUPAC name of 9-benzoyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of 9-benzoyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 134079098) is 9-benzoyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for 9-benzoyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for 9-benzoyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is CCN1CCC2(CN(S(C)(=O)=O)CC23CCN(C(=O)c2ccccc2)CC3)C1=O.
What is the InChIKey of 9-benzoyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is MZVKRLCCFUBICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-3-22-14-11-21(19(22)26)16-24(29(2,27)28)15-20(21)9-12-23(13-10-20)18(25)17-7-5-4-6-8-17/h4-8H,3,9-16H2,1-2H3.
What are the key properties of 9-benzoyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
9-benzoyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 419.55 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzoyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 134079098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).