N-benzyl-4-[cyclopropyl(ethylsulfonyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide

C22H33N3O4S — CID 91919941

IUPACN-benzyl-4-[cyclopropyl(ethylsulfonyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
SMILESCCS(=O)(=O)N(C1CC1)C1CCOC2(CCN(C(=O)NCc3ccccc3)CC2)C1
InChIInChI=1S/C22H33N3O4S/c1-2-30(27,28)25(19-8-9-19)20-10-15-29-22(16-20)11-13-24(14-12-22)21(26)23-17-18-6-4-3-5-7-18/h3-7,19-20H,2,8-17H2,1H3,(H,23,26)
InChIKeyVSIIOPFYKKTZDV-UHFFFAOYSA-N
MW435.59 g/mol
LogP2.72
Rot. Bonds6

About N-benzyl-4-[cyclopropyl(ethylsulfonyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide

N-benzyl-4-[cyclopropyl(ethylsulfonyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide (PubChem CID 91919941) has the molecular formula C22H33N3O4S and a molecular weight of 435.59 g/mol. Its IUPAC name is N-benzyl-4-[cyclopropyl(ethylsulfonyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[cyclopropyl(ethylsulfonyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
PubChem CID91919941
Molecular FormulaC22H33N3O4S
Molecular Weight435.59 g/mol
Exact Mass435.22
IUPAC NameN-benzyl-4-[cyclopropyl(ethylsulfonyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
SMILESCCS(=O)(=O)N(C1CC1)C1CCOC2(CCN(C(=O)NCc3ccccc3)CC2)C1
InChIInChI=1S/C22H33N3O4S/c1-2-30(27,28)25(19-8-9-19)20-10-15-29-22(16-20)11-13-24(14-12-22)21(26)23-17-18-6-4-3-5-7-18/h3-7,19-20H,2,8-17H2,1H3,(H,23,26)
InChIKeyVSIIOPFYKKTZDV-UHFFFAOYSA-N
XLogP2.72
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[cyclopropyl(ethylsulfonyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
The IUPAC name of N-benzyl-4-[cyclopropyl(ethylsulfonyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide (CID 91919941) is N-benzyl-4-[cyclopropyl(ethylsulfonyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide.
What is the SMILES notation for N-benzyl-4-[cyclopropyl(ethylsulfonyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
The canonical SMILES for N-benzyl-4-[cyclopropyl(ethylsulfonyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide is CCS(=O)(=O)N(C1CC1)C1CCOC2(CCN(C(=O)NCc3ccccc3)CC2)C1.
What is the InChIKey of N-benzyl-4-[cyclopropyl(ethylsulfonyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
The InChIKey is VSIIOPFYKKTZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4S/c1-2-30(27,28)25(19-8-9-19)20-10-15-29-22(16-20)11-13-24(14-12-22)21(26)23-17-18-6-4-3-5-7-18/h3-7,19-20H,2,8-17H2,1H3,(H,23,26).
What are the key properties of N-benzyl-4-[cyclopropyl(ethylsulfonyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
N-benzyl-4-[cyclopropyl(ethylsulfonyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide has a molecular weight of 435.59 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[cyclopropyl(ethylsulfonyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 91919941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).