N-(5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl)-3-(prop-2-enoylamino)benzamide

C18H22N2O4S — CID 166407925

IUPACN-(5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl)-3-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1cccc(C(=O)NC2CCS(=O)(=O)C3(CCC3)C2)c1
InChIInChI=1S/C18H22N2O4S/c1-2-16(21)19-14-6-3-5-13(11-14)17(22)20-15-7-10-25(23,24)18(12-15)8-4-9-18/h2-3,5-6,11,15H,1,4,7-10,12H2,(H,19,21)(H,20,22)
InChIKeyOVUMLXCGCSTEKN-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.04
Rot. Bonds4

About N-(5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl)-3-(prop-2-enoylamino)benzamide

N-(5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl)-3-(prop-2-enoylamino)benzamide (PubChem CID 166407925) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is N-(5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl)-3-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-(5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl)-3-(prop-2-enoylamino)benzamide
PubChem CID166407925
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC NameN-(5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl)-3-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1cccc(C(=O)NC2CCS(=O)(=O)C3(CCC3)C2)c1
InChIInChI=1S/C18H22N2O4S/c1-2-16(21)19-14-6-3-5-13(11-14)17(22)20-15-7-10-25(23,24)18(12-15)8-4-9-18/h2-3,5-6,11,15H,1,4,7-10,12H2,(H,19,21)(H,20,22)
InChIKeyOVUMLXCGCSTEKN-UHFFFAOYSA-N
XLogP2.04
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]-3-(prop-2-enoylamino)benzamide
CID 166412311
N-(3,3-difluorocyclohexyl)-4-(prop-2-enoylamino)benzamide
CID 166405390
(E)-4-[3-(cyclohexylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 17170491
N-cyclopentyl-3-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]benzamide
CID 39335172
N-cycloheptyl-3-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
CID 42653331
3-(prop-2-enoylamino)-N-[(1R,2R,3R,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide
CID 166416067
N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-(prop-2-enoylamino)benzamide
CID 166412042
3-(carbamoylamino)-N-cyclopropylbenzamide
CID 9210111
N-(2-oxospiro[1H-indole-3,1'-cyclohexane]-5-yl)-3-(prop-2-enoylamino)benzamide
CID 166410658
N-(4-iodophenyl)-3-(prop-2-enoylamino)benzamide
CID 166287423
1-N-(3-acetylphenyl)-3-N-cyclopentylbenzene-1,3-dicarboxamide
CID 109051927
N-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-3-(prop-2-enoylamino)benzamide
CID 166407372

Frequently Asked Questions

What is the IUPAC name of N-(5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl)-3-(prop-2-enoylamino)benzamide?
The IUPAC name of N-(5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl)-3-(prop-2-enoylamino)benzamide (CID 166407925) is N-(5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl)-3-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-(5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl)-3-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-(5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl)-3-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1cccc(C(=O)NC2CCS(=O)(=O)C3(CCC3)C2)c1.
What is the InChIKey of N-(5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl)-3-(prop-2-enoylamino)benzamide?
The InChIKey is OVUMLXCGCSTEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-2-16(21)19-14-6-3-5-13(11-14)17(22)20-15-7-10-25(23,24)18(12-15)8-4-9-18/h2-3,5-6,11,15H,1,4,7-10,12H2,(H,19,21)(H,20,22).
What are the key properties of N-(5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl)-3-(prop-2-enoylamino)benzamide?
N-(5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl)-3-(prop-2-enoylamino)benzamide has a molecular weight of 362.45 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl)-3-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 166407925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).