4-tert-butyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide

C29H30N2O5S — CID 1432327

IUPAC4-tert-butyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1
InChIInChI=1S/C29H30N2O5S/c1-29(2,3)23-9-11-24(12-10-23)37(33,34)31(14-13-20-7-5-4-6-8-20)18-22-15-21-16-26-27(36-19-35-26)17-25(21)30-28(22)32/h4-12,15-17H,13-14,18-19H2,1-3H3,(H,30,32)
InChIKeyASLXWJXPCHWXPQ-UHFFFAOYSA-N
MW518.64 g/mol
LogP4.99
Rot. Bonds7

About 4-tert-butyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide

4-tert-butyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide (PubChem CID 1432327) has the molecular formula C29H30N2O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is 4-tert-butyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide
PubChem CID1432327
Molecular FormulaC29H30N2O5S
Molecular Weight518.64 g/mol
Exact Mass518.19
IUPAC Name4-tert-butyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1
InChIInChI=1S/C29H30N2O5S/c1-29(2,3)23-9-11-24(12-10-23)37(33,34)31(14-13-20-7-5-4-6-8-20)18-22-15-21-16-26-27(36-19-35-26)17-25(21)30-28(22)32/h4-12,15-17H,13-14,18-19H2,1-3H3,(H,30,32)
InChIKeyASLXWJXPCHWXPQ-UHFFFAOYSA-N
XLogP4.99
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-tert-butyl-N-(2-hydroxyethyl)-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide
CID 1432334
N-benzyl-4-chloro-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide
CID 3186053
ethyl 4-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-(2-phenylethyl)sulfamoyl]benzoate
CID 1373469
4-methyl-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide
CID 1168721
N-benzyl-4-tert-butyl-N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1170524
N-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide
CID 1165503
N-benzyl-4-nitro-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide
CID 1165641
N-[(4-fluorophenyl)methyl]-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide
CID 1168680
N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1162186
N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1162081
4-acetyl-N-[(4-methoxyphenyl)methyl]-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]benzenesulfonamide
CID 3184252
4-tert-butyl-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 3203415

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide (CID 1432327) is 4-tert-butyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1.
What is the InChIKey of 4-tert-butyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide?
The InChIKey is ASLXWJXPCHWXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5S/c1-29(2,3)23-9-11-24(12-10-23)37(33,34)31(14-13-20-7-5-4-6-8-20)18-22-15-21-16-26-27(36-19-35-26)17-25(21)30-28(22)32/h4-12,15-17H,13-14,18-19H2,1-3H3,(H,30,32).
What are the key properties of 4-tert-butyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide?
4-tert-butyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide has a molecular weight of 518.64 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 1432327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).