2-[(3,4-dimethylphenyl)methylsulfonyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane

C19H30N2O3S — CID 91910510

IUPAC2-[(3,4-dimethylphenyl)methylsulfonyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane
SMILESCOCC1CN(S(=O)(=O)Cc2ccc(C)c(C)c2)CC12CCNCC2
InChIInChI=1S/C19H30N2O3S/c1-15-4-5-17(10-16(15)2)13-25(22,23)21-11-18(12-24-3)19(14-21)6-8-20-9-7-19/h4-5,10,18,20H,6-9,11-14H2,1-3H3
InChIKeyINOWXQZKKSRXAE-UHFFFAOYSA-N
MW366.53 g/mol
LogP2.08
Rot. Bonds5

About 2-[(3,4-dimethylphenyl)methylsulfonyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane

2-[(3,4-dimethylphenyl)methylsulfonyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane (PubChem CID 91910510) has the molecular formula C19H30N2O3S and a molecular weight of 366.53 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)methylsulfonyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)methylsulfonyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane
PubChem CID91910510
Molecular FormulaC19H30N2O3S
Molecular Weight366.53 g/mol
Exact Mass366.20
IUPAC Name2-[(3,4-dimethylphenyl)methylsulfonyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane
SMILESCOCC1CN(S(=O)(=O)Cc2ccc(C)c(C)c2)CC12CCNCC2
InChIInChI=1S/C19H30N2O3S/c1-15-4-5-17(10-16(15)2)13-25(22,23)21-11-18(12-24-3)19(14-21)6-8-20-9-7-19/h4-5,10,18,20H,6-9,11-14H2,1-3H3
InChIKeyINOWXQZKKSRXAE-UHFFFAOYSA-N
XLogP2.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)methylsulfonyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane?
The IUPAC name of 2-[(3,4-dimethylphenyl)methylsulfonyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane (CID 91910510) is 2-[(3,4-dimethylphenyl)methylsulfonyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)methylsulfonyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane?
The canonical SMILES for 2-[(3,4-dimethylphenyl)methylsulfonyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane is COCC1CN(S(=O)(=O)Cc2ccc(C)c(C)c2)CC12CCNCC2.
What is the InChIKey of 2-[(3,4-dimethylphenyl)methylsulfonyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane?
The InChIKey is INOWXQZKKSRXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3S/c1-15-4-5-17(10-16(15)2)13-25(22,23)21-11-18(12-24-3)19(14-21)6-8-20-9-7-19/h4-5,10,18,20H,6-9,11-14H2,1-3H3.
What are the key properties of 2-[(3,4-dimethylphenyl)methylsulfonyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane?
2-[(3,4-dimethylphenyl)methylsulfonyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane has a molecular weight of 366.53 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)methylsulfonyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane is sourced from PubChem (CID 91910510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).