3-[8-(benzenesulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea

C17H25N3O4S — CID 118740954

IUPAC3-[8-(benzenesulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1COC2(CCN(S(=O)(=O)c3ccccc3)CC2)C1
InChIInChI=1S/C17H25N3O4S/c1-19(2)16(21)18-14-12-17(24-13-14)8-10-20(11-9-17)25(22,23)15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3,(H,18,21)
InChIKeyQQEREMKDHWNDOA-UHFFFAOYSA-N
MW367.47 g/mol
LogP1.27
Rot. Bonds3

About 3-[8-(benzenesulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea

3-[8-(benzenesulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea (PubChem CID 118740954) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-[8-(benzenesulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[8-(benzenesulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea
PubChem CID118740954
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Name3-[8-(benzenesulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1COC2(CCN(S(=O)(=O)c3ccccc3)CC2)C1
InChIInChI=1S/C17H25N3O4S/c1-19(2)16(21)18-14-12-17(24-13-14)8-10-20(11-9-17)25(22,23)15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3,(H,18,21)
InChIKeyQQEREMKDHWNDOA-UHFFFAOYSA-N
XLogP1.27
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(benzenesulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea?
The IUPAC name of 3-[8-(benzenesulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea (CID 118740954) is 3-[8-(benzenesulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[8-(benzenesulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[8-(benzenesulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea is CN(C)C(=O)NC1COC2(CCN(S(=O)(=O)c3ccccc3)CC2)C1.
What is the InChIKey of 3-[8-(benzenesulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea?
The InChIKey is QQEREMKDHWNDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-19(2)16(21)18-14-12-17(24-13-14)8-10-20(11-9-17)25(22,23)15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3,(H,18,21).
What are the key properties of 3-[8-(benzenesulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea?
3-[8-(benzenesulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea has a molecular weight of 367.47 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(benzenesulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea is sourced from PubChem (CID 118740954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).