7-methyl-3-[(4-methylsulfonylphenyl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

C18H27N3O3S — CID 56753288

IUPAC7-methyl-3-[(4-methylsulfonylphenyl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
SMILESCN1CCCNC(=O)C12CCN(Cc1ccc(S(C)(=O)=O)cc1)CC2
InChIInChI=1S/C18H27N3O3S/c1-20-11-3-10-19-17(22)18(20)8-12-21(13-9-18)14-15-4-6-16(7-5-15)25(2,23)24/h4-7H,3,8-14H2,1-2H3,(H,19,22)
InChIKeyNEFBNFJVDBSXCX-UHFFFAOYSA-N
MW365.50 g/mol
LogP0.88
Rot. Bonds3

About 7-methyl-3-[(4-methylsulfonylphenyl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

7-methyl-3-[(4-methylsulfonylphenyl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one (PubChem CID 56753288) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is 7-methyl-3-[(4-methylsulfonylphenyl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one.

Molecular Properties

Compound Name7-methyl-3-[(4-methylsulfonylphenyl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
PubChem CID56753288
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name7-methyl-3-[(4-methylsulfonylphenyl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
SMILESCN1CCCNC(=O)C12CCN(Cc1ccc(S(C)(=O)=O)cc1)CC2
InChIInChI=1S/C18H27N3O3S/c1-20-11-3-10-19-17(22)18(20)8-12-21(13-9-18)14-15-4-6-16(7-5-15)25(2,23)24/h4-7H,3,8-14H2,1-2H3,(H,19,22)
InChIKeyNEFBNFJVDBSXCX-UHFFFAOYSA-N
XLogP0.88
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-[(4-methylsulfonylphenyl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one?
The IUPAC name of 7-methyl-3-[(4-methylsulfonylphenyl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one (CID 56753288) is 7-methyl-3-[(4-methylsulfonylphenyl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one.
What is the SMILES notation for 7-methyl-3-[(4-methylsulfonylphenyl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one?
The canonical SMILES for 7-methyl-3-[(4-methylsulfonylphenyl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one is CN1CCCNC(=O)C12CCN(Cc1ccc(S(C)(=O)=O)cc1)CC2.
What is the InChIKey of 7-methyl-3-[(4-methylsulfonylphenyl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one?
The InChIKey is NEFBNFJVDBSXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-20-11-3-10-19-17(22)18(20)8-12-21(13-9-18)14-15-4-6-16(7-5-15)25(2,23)24/h4-7H,3,8-14H2,1-2H3,(H,19,22).
What are the key properties of 7-methyl-3-[(4-methylsulfonylphenyl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one?
7-methyl-3-[(4-methylsulfonylphenyl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one has a molecular weight of 365.50 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-[(4-methylsulfonylphenyl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one is sourced from PubChem (CID 56753288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).