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

C28H36N2O7S — CID 139937816

IUPAC4'-(4-tert-butylphenyl)sulfonyl-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)c1ccc(C(C)(C)C)cc1)CC1(OC(=O)C(=O)O1)O2
InChIInChI=1S/C28H36N2O7S/c1-6-15-29(16-7-2)17-14-20-8-13-24-23(18-20)30(19-28(35-24)36-25(31)26(32)37-28)38(33,34)22-11-9-21(10-12-22)27(3,4)5/h8-13,18H,6-7,14-17,19H2,1-5H3
InChIKeyCLBBAAZISSIJEA-UHFFFAOYSA-N
MW544.67 g/mol
LogP3.99
Rot. Bonds9

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

4'-(4-tert-butylphenyl)sulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione (PubChem CID 139937816) has the molecular formula C28H36N2O7S and a molecular weight of 544.67 g/mol. Its IUPAC name is 4'-(4-tert-butylphenyl)sulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione.

Molecular Properties

Compound Name4'-(4-tert-butylphenyl)sulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione
PubChem CID139937816
Molecular FormulaC28H36N2O7S
Molecular Weight544.67 g/mol
Exact Mass544.22
IUPAC Name4'-(4-tert-butylphenyl)sulfonyl-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)c1ccc(C(C)(C)C)cc1)CC1(OC(=O)C(=O)O1)O2
InChIInChI=1S/C28H36N2O7S/c1-6-15-29(16-7-2)17-14-20-8-13-24-23(18-20)30(19-28(35-24)36-25(31)26(32)37-28)38(33,34)22-11-9-21(10-12-22)27(3,4)5/h8-13,18H,6-7,14-17,19H2,1-5H3
InChIKeyCLBBAAZISSIJEA-UHFFFAOYSA-N
XLogP3.99
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.67
LogP ≤ 53.99
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
3-(tert-butyl)-6-methyl-4-[(4-methylphenyl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazine
CID 3848278
ethyl (2R,3R)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-3,6-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 135251047
4-(4-Propan-2-ylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 17562323
Methyl 4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 12857883
4-methyl-N-[2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl-propylamino]ethyl]benzenesulfonamide
CID 19092068
4-methyl-N-[3-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl-propylamino]propyl]benzenesulfonamide
CID 19092139
4-methyl-N-[4-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl-propylamino]butyl]benzenesulfonamide
CID 19092149
butanedioic acid;N-propyl-N-[2-[4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]propan-1-amine
CID 21108217
N-propyl-N-[2-[4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]propan-1-amine
CID 21108218
butanedioic acid;N-[2-[4-(4-tert-butylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine
CID 21108310
N-[2-[4-(4-tert-butylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]ethyl]-N-propylpropan-1-amine
CID 21108311

Frequently Asked Questions

What is the IUPAC name of 4'-(4-tert-butylphenyl)sulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione?
The IUPAC name of 4'-(4-tert-butylphenyl)sulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione (CID 139937816) is 4'-(4-tert-butylphenyl)sulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione.
What is the SMILES notation for 4'-(4-tert-butylphenyl)sulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione?
The canonical SMILES for 4'-(4-tert-butylphenyl)sulfonyl-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)c1ccc(C(C)(C)C)cc1)CC1(OC(=O)C(=O)O1)O2.
What is the InChIKey of 4'-(4-tert-butylphenyl)sulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione?
The InChIKey is CLBBAAZISSIJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O7S/c1-6-15-29(16-7-2)17-14-20-8-13-24-23(18-20)30(19-28(35-24)36-25(31)26(32)37-28)38(33,34)22-11-9-21(10-12-22)27(3,4)5/h8-13,18H,6-7,14-17,19H2,1-5H3.
What are the key properties of 4'-(4-tert-butylphenyl)sulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione?
4'-(4-tert-butylphenyl)sulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione has a molecular weight of 544.67 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(4-tert-butylphenyl)sulfonyl-6'-[2-(dipropylamino)ethyl]spiro[1,3-dioxolane-2,2'-3H-1,4-benzoxazine]-4,5-dione is sourced from PubChem (CID 139937816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).