N-methyl-2-[1'-(1-methylimidazol-4-yl)sulfonyl-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetamide

C20H27N5O6S2 — CID 155873773

IUPACN-methyl-2-[1'-(1-methylimidazol-4-yl)sulfonyl-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetamide
SMILESCNC(=O)CN1CC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)COc2ccccc2S1(=O)=O
InChIInChI=1S/C20H27N5O6S2/c1-21-18(26)11-25-13-20(14-31-16-5-3-4-6-17(16)32(25,27)28)7-9-24(10-8-20)33(29,30)19-12-23(2)15-22-19/h3-6,12,15H,7-11,13-14H2,1-2H3,(H,21,26)
InChIKeyDEQUSGXIJQKFOM-UHFFFAOYSA-N
MW497.60 g/mol
LogP0.02
Rot. Bonds4

About N-methyl-2-[1'-(1-methylimidazol-4-yl)sulfonyl-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetamide

N-methyl-2-[1'-(1-methylimidazol-4-yl)sulfonyl-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetamide (PubChem CID 155873773) has the molecular formula C20H27N5O6S2 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-methyl-2-[1'-(1-methylimidazol-4-yl)sulfonyl-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[1'-(1-methylimidazol-4-yl)sulfonyl-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetamide
PubChem CID155873773
Molecular FormulaC20H27N5O6S2
Molecular Weight497.60 g/mol
Exact Mass497.14
IUPAC NameN-methyl-2-[1'-(1-methylimidazol-4-yl)sulfonyl-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetamide
SMILESCNC(=O)CN1CC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)COc2ccccc2S1(=O)=O
InChIInChI=1S/C20H27N5O6S2/c1-21-18(26)11-25-13-20(14-31-16-5-3-4-6-17(16)32(25,27)28)7-9-24(10-8-20)33(29,30)19-12-23(2)15-22-19/h3-6,12,15H,7-11,13-14H2,1-2H3,(H,21,26)
InChIKeyDEQUSGXIJQKFOM-UHFFFAOYSA-N
XLogP0.02
TPSA130.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1'-ethyl-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl)-N-methylacetamide
CID 97440776
1-[1'-(3-methylimidazole-4-carbonyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one
CID 97440746
methyl 2-[1'-(2-methylpropyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetate
CID 97440758
1-[1,1-dioxo-2-(2-oxopropyl)spiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]-3-methylbutan-1-one
CID 155899844
(4R)-2-methyl-9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-2,9-diazaspiro[5.5]undecane
CID 97455008
1-[1'-[(2-fluorophenyl)methyl]-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]propan-2-one
CID 97440740
1-[2-(2-methoxyethyl)-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-1'-yl]propan-1-one
CID 97440698
3-(1-methylimidazol-4-yl)sulfonyl-8-oxa-3-azaspiro[5.6]dodec-10-ene
CID 155984004
2-methyl-10-(1-methylimidazol-4-yl)sulfonyl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 131660489
(5R)-2-methyl-10-(1-methylimidazol-4-yl)sulfonyl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97471958
2-(1-methylimidazol-4-yl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718639
N,2-dimethyl-4-(1-methylimidazol-4-yl)sulfonylmorpholine-2-carboxamide
CID 110268389

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[1'-(1-methylimidazol-4-yl)sulfonyl-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetamide?
The IUPAC name of N-methyl-2-[1'-(1-methylimidazol-4-yl)sulfonyl-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetamide (CID 155873773) is N-methyl-2-[1'-(1-methylimidazol-4-yl)sulfonyl-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetamide.
What is the SMILES notation for N-methyl-2-[1'-(1-methylimidazol-4-yl)sulfonyl-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetamide?
The canonical SMILES for N-methyl-2-[1'-(1-methylimidazol-4-yl)sulfonyl-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetamide is CNC(=O)CN1CC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)COc2ccccc2S1(=O)=O.
What is the InChIKey of N-methyl-2-[1'-(1-methylimidazol-4-yl)sulfonyl-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetamide?
The InChIKey is DEQUSGXIJQKFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O6S2/c1-21-18(26)11-25-13-20(14-31-16-5-3-4-6-17(16)32(25,27)28)7-9-24(10-8-20)33(29,30)19-12-23(2)15-22-19/h3-6,12,15H,7-11,13-14H2,1-2H3,(H,21,26).
What are the key properties of N-methyl-2-[1'-(1-methylimidazol-4-yl)sulfonyl-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetamide?
N-methyl-2-[1'-(1-methylimidazol-4-yl)sulfonyl-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetamide has a molecular weight of 497.60 g/mol, XLogP of 0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[1'-(1-methylimidazol-4-yl)sulfonyl-1,1-dioxospiro[3,5-dihydro-6,1λ6,2-benzoxathiazocine-4,4'-piperidine]-2-yl]acetamide is sourced from PubChem (CID 155873773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).