N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]-N-methylsulfonylmethanesulfonamide

C18H17N3O7S2 — CID 167000987

IUPACN-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(c1ccc2c(ccc3onc(C4CCC(=O)NC4=O)c32)c1)S(C)(=O)=O
InChIInChI=1S/C18H17N3O7S2/c1-29(24,25)21(30(2,26)27)11-4-5-12-10(9-11)3-7-14-16(12)17(20-28-14)13-6-8-15(22)19-18(13)23/h3-5,7,9,13H,6,8H2,1-2H3,(H,19,22,23)
InChIKeyZKCGCAXOXYAHLI-UHFFFAOYSA-N
MW451.48 g/mol
LogP1.23
Rot. Bonds4

About N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]-N-methylsulfonylmethanesulfonamide

N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]-N-methylsulfonylmethanesulfonamide (PubChem CID 167000987) has the molecular formula C18H17N3O7S2 and a molecular weight of 451.48 g/mol. Its IUPAC name is N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]-N-methylsulfonylmethanesulfonamide
PubChem CID167000987
Molecular FormulaC18H17N3O7S2
Molecular Weight451.48 g/mol
Exact Mass451.05
IUPAC NameN-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(c1ccc2c(ccc3onc(C4CCC(=O)NC4=O)c32)c1)S(C)(=O)=O
InChIInChI=1S/C18H17N3O7S2/c1-29(24,25)21(30(2,26)27)11-4-5-12-10(9-11)3-7-14-16(12)17(20-28-14)13-6-8-15(22)19-18(13)23/h3-5,7,9,13H,6,8H2,1-2H3,(H,19,22,23)
InChIKeyZKCGCAXOXYAHLI-UHFFFAOYSA-N
XLogP1.23
TPSA143.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(7-bromobenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione
CID 163969965
(3R)-3-[7-[(dimethylamino)methyl]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 167001494
1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazole-7-carbaldehyde
CID 166648979
N-[1-[(3S)-2,6-dioxopiperidin-3-yl]benzo[e][1,2]benzoxazol-7-yl]acetamide
CID 166649115
(3R)-3-[7-(difluoromethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 166649093
3-[7-(4,4-dimethylpentanoyl)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 164995141
(3S)-3-[7-[(2-methoxyethylamino)methyl]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 167001174
(3S)-3-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 166649129
(3R)-3-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 167000970
(3R)-3-furo[2,3-e][1,2]benzoxazol-8-ylpiperidine-2,6-dione
CID 164736981
3-[7-(2-piperazin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 166648831
3-(6H-pyrazolo[4,5-e][1,2]benzoxazol-1-yl)piperidine-2,6-dione
CID 164736995

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]-N-methylsulfonylmethanesulfonamide (CID 167000987) is N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]-N-methylsulfonylmethanesulfonamide is CS(=O)(=O)N(c1ccc2c(ccc3onc(C4CCC(=O)NC4=O)c32)c1)S(C)(=O)=O.
What is the InChIKey of N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is ZKCGCAXOXYAHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O7S2/c1-29(24,25)21(30(2,26)27)11-4-5-12-10(9-11)3-7-14-16(12)17(20-28-14)13-6-8-15(22)19-18(13)23/h3-5,7,9,13H,6,8H2,1-2H3,(H,19,22,23).
What are the key properties of N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]-N-methylsulfonylmethanesulfonamide?
N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 451.48 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 167000987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).