4'-benzylsulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione

C25H30N2O7S — CID 139937815

IUPAC4'-benzylsulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione
SMILESCCCN(CCC)CCc1ccc2c(c1)N(S(=O)(=O)Cc1ccccc1)CC1(OC(=O)C(=O)O1)O2
InChIInChI=1S/C25H30N2O7S/c1-3-13-26(14-4-2)15-12-19-10-11-22-21(16-19)27(18-25(32-22)33-23(28)24(29)34-25)35(30,31)17-20-8-6-5-7-9-20/h5-11,16H,3-4,12-15,17-18H2,1-2H3
InChIKeyIVRYLAKAFYAMMH-UHFFFAOYSA-N
MW502.59 g/mol
LogP2.83
Rot. Bonds10

About 4'-benzylsulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione

4'-benzylsulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione (PubChem CID 139937815) has the molecular formula C25H30N2O7S and a molecular weight of 502.59 g/mol. Its IUPAC name is 4'-benzylsulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione.

Molecular Properties

Compound Name4'-benzylsulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione
PubChem CID139937815
Molecular FormulaC25H30N2O7S
Molecular Weight502.59 g/mol
Exact Mass502.18
IUPAC Name4'-benzylsulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione
SMILESCCCN(CCC)CCc1ccc2c(c1)N(S(=O)(=O)Cc1ccccc1)CC1(OC(=O)C(=O)O1)O2
InChIInChI=1S/C25H30N2O7S/c1-3-13-26(14-4-2)15-12-19-10-11-22-21(16-19)27(18-25(32-22)33-23(28)24(29)34-25)35(30,31)17-20-8-6-5-7-9-20/h5-11,16H,3-4,12-15,17-18H2,1-2H3
InChIKeyIVRYLAKAFYAMMH-UHFFFAOYSA-N
XLogP2.83
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-tosyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-2-carboxylate
CID 4714723
ethyl (2R,3R)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,6-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 135251047
4-[(4-Fluorophenyl)methylsulfonyl]-6-methyl-2,3-dihydro-1,4-benzoxazine
CID 110639246
4-(2-phenylethenesulfonyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
CID 17562322
Methyl 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 12857883
ethyl (Z)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-ethoxyprop-2-enoate
CID 9887062
Ethyl 6-methyl-4-(3-oxo-3-phenylmethoxypropyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 11058083
ethyl (E)-3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-ethoxyprop-2-enoate
CID 11058398
Methyl 5-[[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 11575509
(2-Ethylphenoxazin-10-yl) propane-1-sulfonate
CID 19806016
N-[2-(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethyl]-N-propylpropan-1-amine;butanedioic acid
CID 21108312
N-[2-(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethyl]-N-propylpropan-1-amine
CID 21108313

Frequently Asked Questions

What is the IUPAC name of 4'-benzylsulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione?
The IUPAC name of 4'-benzylsulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione (CID 139937815) is 4'-benzylsulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione.
What is the SMILES notation for 4'-benzylsulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione?
The canonical SMILES for 4'-benzylsulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione is CCCN(CCC)CCc1ccc2c(c1)N(S(=O)(=O)Cc1ccccc1)CC1(OC(=O)C(=O)O1)O2.
What is the InChIKey of 4'-benzylsulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione?
The InChIKey is IVRYLAKAFYAMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O7S/c1-3-13-26(14-4-2)15-12-19-10-11-22-21(16-19)27(18-25(32-22)33-23(28)24(29)34-25)35(30,31)17-20-8-6-5-7-9-20/h5-11,16H,3-4,12-15,17-18H2,1-2H3.
What are the key properties of 4'-benzylsulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione?
4'-benzylsulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione has a molecular weight of 502.59 g/mol, XLogP of 2.83, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-benzylsulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione is sourced from PubChem (CID 139937815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).