2-[(3-methylphenyl)methyl]-9-methylsulfonyl-2,9-diazaspiro[4.6]undecan-1-one

C18H26N2O3S — CID 131640564

IUPAC2-[(3-methylphenyl)methyl]-9-methylsulfonyl-2,9-diazaspiro[4.6]undecan-1-one
SMILESCc1cccc(CN2CCC3(CCCN(S(C)(=O)=O)CC3)C2=O)c1
InChIInChI=1S/C18H26N2O3S/c1-15-5-3-6-16(13-15)14-19-11-8-18(17(19)21)7-4-10-20(12-9-18)24(2,22)23/h3,5-6,13H,4,7-12,14H2,1-2H3
InChIKeyFUUQWRXWGIGHOD-UHFFFAOYSA-N
MW350.48 g/mol
LogP2.16
Rot. Bonds3

About 2-[(3-methylphenyl)methyl]-9-methylsulfonyl-2,9-diazaspiro[4.6]undecan-1-one

2-[(3-methylphenyl)methyl]-9-methylsulfonyl-2,9-diazaspiro[4.6]undecan-1-one (PubChem CID 131640564) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-9-methylsulfonyl-2,9-diazaspiro[4.6]undecan-1-one.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-9-methylsulfonyl-2,9-diazaspiro[4.6]undecan-1-one
PubChem CID131640564
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name2-[(3-methylphenyl)methyl]-9-methylsulfonyl-2,9-diazaspiro[4.6]undecan-1-one
SMILESCc1cccc(CN2CCC3(CCCN(S(C)(=O)=O)CC3)C2=O)c1
InChIInChI=1S/C18H26N2O3S/c1-15-5-3-6-16(13-15)14-19-11-8-18(17(19)21)7-4-10-20(12-9-18)24(2,22)23/h3,5-6,13H,4,7-12,14H2,1-2H3
InChIKeyFUUQWRXWGIGHOD-UHFFFAOYSA-N
XLogP2.16
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-ethylsulfonyl-2-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 131659144
(5S)-9-methylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one
CID 98897491
(5R)-2-[(3-fluorophenyl)methyl]-7-methylsulfonyl-2,7-diazaspiro[4.4]nonan-1-one
CID 97451647
(5S)-9-methylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97490119
9-methylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 131661433
9-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 131652791
(5S)-9-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97490225
1-[2-[(3-methylphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopentane-1-carbonitrile
CID 155872705
2-butanoyl-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45179241
2-(cyclopropanecarbonyl)-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45245252
7-[(3-methylphenyl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45205279
(5R)-2-[(3-methylphenyl)methyl]-7-(2-methylpropanoyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97451547

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-9-methylsulfonyl-2,9-diazaspiro[4.6]undecan-1-one?
The IUPAC name of 2-[(3-methylphenyl)methyl]-9-methylsulfonyl-2,9-diazaspiro[4.6]undecan-1-one (CID 131640564) is 2-[(3-methylphenyl)methyl]-9-methylsulfonyl-2,9-diazaspiro[4.6]undecan-1-one.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-9-methylsulfonyl-2,9-diazaspiro[4.6]undecan-1-one?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-9-methylsulfonyl-2,9-diazaspiro[4.6]undecan-1-one is Cc1cccc(CN2CCC3(CCCN(S(C)(=O)=O)CC3)C2=O)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-9-methylsulfonyl-2,9-diazaspiro[4.6]undecan-1-one?
The InChIKey is FUUQWRXWGIGHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-15-5-3-6-16(13-15)14-19-11-8-18(17(19)21)7-4-10-20(12-9-18)24(2,22)23/h3,5-6,13H,4,7-12,14H2,1-2H3.
What are the key properties of 2-[(3-methylphenyl)methyl]-9-methylsulfonyl-2,9-diazaspiro[4.6]undecan-1-one?
2-[(3-methylphenyl)methyl]-9-methylsulfonyl-2,9-diazaspiro[4.6]undecan-1-one has a molecular weight of 350.48 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-9-methylsulfonyl-2,9-diazaspiro[4.6]undecan-1-one is sourced from PubChem (CID 131640564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).