N,N-dimethyl-1-[2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methanamine

C18H28N2O3S — CID 87053402

IUPACN,N-dimethyl-1-[2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methanamine
SMILESCc1ccc(S(=O)(=O)N2CC(CN(C)C)C3(CCOCC3)C2)cc1
InChIInChI=1S/C18H28N2O3S/c1-15-4-6-17(7-5-15)24(21,22)20-13-16(12-19(2)3)18(14-20)8-10-23-11-9-18/h4-7,16H,8-14H2,1-3H3
InChIKeyQILKSNHAMBFWIJ-UHFFFAOYSA-N
MW352.50 g/mol
LogP1.97
Rot. Bonds4

About N,N-dimethyl-1-[2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methanamine

N,N-dimethyl-1-[2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methanamine (PubChem CID 87053402) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is N,N-dimethyl-1-[2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methanamine
PubChem CID87053402
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC NameN,N-dimethyl-1-[2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methanamine
SMILESCc1ccc(S(=O)(=O)N2CC(CN(C)C)C3(CCOCC3)C2)cc1
InChIInChI=1S/C18H28N2O3S/c1-15-4-6-17(7-5-15)24(21,22)20-13-16(12-19(2)3)18(14-20)8-10-23-11-9-18/h4-7,16H,8-14H2,1-3H3
InChIKeyQILKSNHAMBFWIJ-UHFFFAOYSA-N
XLogP1.97
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methanamine (CID 87053402) is N,N-dimethyl-1-[2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methanamine is Cc1ccc(S(=O)(=O)N2CC(CN(C)C)C3(CCOCC3)C2)cc1.
What is the InChIKey of N,N-dimethyl-1-[2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methanamine?
The InChIKey is QILKSNHAMBFWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-15-4-6-17(7-5-15)24(21,22)20-13-16(12-19(2)3)18(14-20)8-10-23-11-9-18/h4-7,16H,8-14H2,1-3H3.
What are the key properties of N,N-dimethyl-1-[2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methanamine?
N,N-dimethyl-1-[2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methanamine has a molecular weight of 352.50 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[2-(4-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decan-4-yl]methanamine is sourced from PubChem (CID 87053402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).