1-methyl-3-[4-(1-oxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]urea

C16H23N3O4S — CID 56890046

IUPAC1-methyl-3-[4-(1-oxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]urea
SMILESCNC(=O)Nc1ccc(S(=O)(=O)N2CCC3(CCCO3)CC2)cc1
InChIInChI=1S/C16H23N3O4S/c1-17-15(20)18-13-3-5-14(6-4-13)24(21,22)19-10-8-16(9-11-19)7-2-12-23-16/h3-6H,2,7-12H2,1H3,(H2,17,18,20)
InChIKeyZWRAWJSDVBMLMY-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.77
Rot. Bonds3

About 1-methyl-3-[4-(1-oxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]urea

1-methyl-3-[4-(1-oxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]urea (PubChem CID 56890046) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is 1-methyl-3-[4-(1-oxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-(1-oxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]urea
PubChem CID56890046
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name1-methyl-3-[4-(1-oxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]urea
SMILESCNC(=O)Nc1ccc(S(=O)(=O)N2CCC3(CCCO3)CC2)cc1
InChIInChI=1S/C16H23N3O4S/c1-17-15(20)18-13-3-5-14(6-4-13)24(21,22)19-10-8-16(9-11-19)7-2-12-23-16/h3-6H,2,7-12H2,1H3,(H2,17,18,20)
InChIKeyZWRAWJSDVBMLMY-UHFFFAOYSA-N
XLogP1.77
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(1-oxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]urea?
The IUPAC name of 1-methyl-3-[4-(1-oxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]urea (CID 56890046) is 1-methyl-3-[4-(1-oxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]urea.
What is the SMILES notation for 1-methyl-3-[4-(1-oxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]urea?
The canonical SMILES for 1-methyl-3-[4-(1-oxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]urea is CNC(=O)Nc1ccc(S(=O)(=O)N2CCC3(CCCO3)CC2)cc1.
What is the InChIKey of 1-methyl-3-[4-(1-oxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]urea?
The InChIKey is ZWRAWJSDVBMLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-17-15(20)18-13-3-5-14(6-4-13)24(21,22)19-10-8-16(9-11-19)7-2-12-23-16/h3-6H,2,7-12H2,1H3,(H2,17,18,20).
What are the key properties of 1-methyl-3-[4-(1-oxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]urea?
1-methyl-3-[4-(1-oxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]urea has a molecular weight of 353.44 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(1-oxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]urea is sourced from PubChem (CID 56890046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).